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|
|
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|
|
|
|
|
|
|
|
Pople |
|
|
sto-3g |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
Rb |
Sr |
Y |
Zr |
Nb |
Mo |
Tc |
Ru |
Rh |
Pd |
Ag |
Cd |
In |
Sn |
Sb |
Te |
I |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
3-21g |
6D/10F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
Rb |
Sr |
Y |
Zr |
Nb |
Mo |
Tc |
Ru |
Rh |
Pd |
Ag |
Cd |
In |
Sn |
Sb |
Te |
I |
Xe |
Cs |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31g |
6D/10F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31gss |
6D/10F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31gs |
6D/10F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31g_d_p_ |
6D/10F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31g_d_ |
6D/10F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31ppgs |
6D/10F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31ppg_d_ |
6D/10F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31ppg_d_p_ |
6D/10F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31pg_d_ |
6D/10F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31pgs |
6D/10F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31pg_d_p_ |
6D/10F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31ppgss |
6D/10F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31pgss |
6D/10F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31ppg |
6D/10F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31pg |
6D/10F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311ppg_3df_p_ |
5D/7F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311pg_2df_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311ppg_3df_ |
5D/7F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311pg |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311g_2df_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311pg_3df_3pd_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311g_2d_2p_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311ppg_3df_2p_ |
5D/7F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311g_2d_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311g_2df_p_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311g_2d_p_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311ppg_2d_2p_ |
5D/7F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
Fe |
Co |
Ni |
Cu |
Zn |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311ppgss |
5D/7F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311ppg |
5D/7F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311gs |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311g |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311pg_2df_2pd_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311pg_2d_2p_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311ppg_2df_2pd_ |
5D/7F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311ppg_d_ |
5D/7F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311ppg_3df_3pd_ |
5D/7F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311ppg_d_p_ |
5D/7F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311pg_3df_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311pg_d_p_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311pg_2d_p_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311pg_2df_2p_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311g_d_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
Cr |
|
|
|
Ni |
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311ppg_2df_2p_ |
5D/7F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311g_2df_2pd_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311g_3df_2pd_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311pg_3df_2pd_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311g_2df_2p_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311ppg_2df_ |
5D/7F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311ppg_2d_p_ |
5D/7F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311g_d_p_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311pgs |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311ppgs |
5D/7F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311pg_3df_p_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311pg_2d_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311ppg_2df_p_ |
5D/7F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311pgss |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311pg_3df_2p_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311g_3df_3pd_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311pg_d_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311g_3df_p_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311ppg_3df_2pd_ |
5D/7F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311pg_2df_p_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
|
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K |
Ca |
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6-311ppg_2d_ |
5D/7F |
H |
|
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
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|
6-311g_3df_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
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|
6-311g_3df_2p_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
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|
6-311gss |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
|
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|
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|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
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|
Ahlrichs/Karlsruhe |
|
|
def2-qzvpp-ri |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
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|
|
def2-svp |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
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|
|
def2-tzvp-jfit |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
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|
|
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|
|
def2-tzvpd-ri |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
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|
|
def2-qzvpd |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
def2-qzvpp-jkfit |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
def2-tzvppd |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-sv_p_-ri |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-sv_p_ |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-tzvp-jkfit |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-svp-jfit |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-tzvp |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-tzvpd |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-qzvp |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-qzvppd-ri |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-qzvp-jkfit |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-sv_p_-jkfit |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-tzvppd-ri |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-qzvp-jfit |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
|
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-qzvpp |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-tzvp-ri |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-svp-jkfit |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-tzvpp-jkfit |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-svpd |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-svpd-ri |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
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def2-qzvp-ri |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
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Ga |
Ge |
As |
Se |
Br |
Kr |
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def2-qzvppd |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
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|
def2-tzvpp-ri |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
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|
def2-svp-ri |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
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def2-msvp |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
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|
def2-tzvpp |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
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|
def2-sv_p_-jfit |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
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|
def2-tzvpp-jfit |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
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|
def2-qzvpp-jfit |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
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Jensen |
|
|
aug-pcsseg-4 |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
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|
pcseg-4 |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
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|
pcsseg-3 |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
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|
aug-pcsseg-1 |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
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|
aug-pcsseg-3 |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
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|
|
aug-pcseg-3 |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
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|
pcsseg-1 |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
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|
aug-pcseg-4 |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
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|
|
pcseg-1 |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
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|
pcsseg-0 |
|
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
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|
pcseg-2 |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
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|
|
pcseg-3 |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
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|
|
aug-pcseg-0 |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
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|
aug-pcseg-2 |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
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|
|
aug-pcseg-1 |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
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|
|
pcsseg-4 |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
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|
|
aug-pcsseg-0 |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
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|
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|
|
|
|
|
|
|
pcseg-0 |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
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|
|
|
|
|
|
pcsseg-2 |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
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|
|
|
aug-pcsseg-2 |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
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|
|
Dunning D-zeta |
|
|
cc-pvdz-f12-optri |
5D/7F |
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
cc-pvdz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
cc-pwcvdz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
cc-pvdz-f12 |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
cc-pvdz-ri |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pvdz-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pvdz-canonical |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pvdz-dk |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pwcvdz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pcvdz-dk |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pcvdz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
Ca |
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pcvdz-f12 |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pv_dpd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pwcv_dpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pv_dpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pcv_dpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pv_dpd_z-ri |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pwcv_dpd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pvdz-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pcvdz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pvdz-dk |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pcvdz-dk |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pvdz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pwcvdz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pvdzp-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pwcvdz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pvdz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pvdzp-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pvdz-dual |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pvdzp |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pwcv_dpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pcv_dpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pv_dpd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pv_dpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pv_dpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pwcv_dpd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
d-aug-cc-pvdz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
d-aug-cc-pwcvdz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
d-aug-cc-pcvdz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pwcvdz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pvdz-dk |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pvdz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pwcvdz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pvdz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pvdz-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pcvdz-dk |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pcvdz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pwcv_dpd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pv_dpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pv_dpd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pv_dpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pcv_dpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pwcv_dpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pwcvdz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pwcvdz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pvdz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pvdz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pcvdz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pvdz-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pwcv_dpd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pv_dpd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pcv_dpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pv_dpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pv_dpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pwcv_dpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Dunning T-zeta |
|
|
cc-pcvtz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pvtz-f12 |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pcvtz-f12 |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pvtz-dual |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pvtz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pvtz-dk |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pvtz-ri |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pvtz-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pwcvtz-dk |
5D/7F |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pwcvtz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pcvtz-dk |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pwcvtz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pvtz-minao |
|
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Br |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pv_tpd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pwcv_tpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pv_tpd_z-ri |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pwcv_tpd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pv_tpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pcv_tpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pvtz-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pvtz-dk |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pvtz-dual |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pwcvtz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pvtz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pvtz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pcvtz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pwcvtz-dk |
5D/7F |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pcvtz-dk |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pwcvtz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pv_tpd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pcv_tpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pwcv_tpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pv_tpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pv_tpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pwcv_tpd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
d-aug-cc-pcvtz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
d-aug-cc-pwcvtz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
d-aug-cc-pvtz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pvtz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pcvtz-dk |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pvtz-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pvtz-dual |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pwcvtz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pvtz-dk |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pvtz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pwcvtz-dk |
5D/7F |
H |
He |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pwcvtz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pcvtz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pwcv_tpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pv_tpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pwcv_tpd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pcv_tpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pv_tpd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pv_tpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pcvtz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pvtz-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pwcvtz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pvtz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pvtz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pwcvtz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pv_tpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pwcv_tpd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pcv_tpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pv_tpd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pv_tpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pwcv_tpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pvtz-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pvtz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pwcvtz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pvtz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pwcvtz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pcvtz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pv_tpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pcv_tpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pwcv_tpd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pwcv_tpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pv_tpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pv_tpd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Dunning Q-zeta |
|
|
cc-pcvqz-f12 |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pcvqz-dk |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pcvqz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pvqz-dual |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pvqz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pvqz-f12 |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pvqz-dk |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pvqz-ri |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pwcvqz-dk |
5D/7F |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pvqz-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pwcvqz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pwcvqz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
|
|
|
|
Br |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pwcv_qpd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Br |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pv_qpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pwcv_qpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pcv_qpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pv_qpd_z-ri |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pv_qpd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pcvqz-dk |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pvqz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pvqz-dual |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pcvqz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pwcvqz-dk |
5D/7F |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pwcvqz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Br |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pwcvqz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pvqz-dk |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pvqz-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pvqz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pcv_qpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pv_qpd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pwcv_qpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pv_qpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pwcv_qpd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Br |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pv_qpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
d-aug-cc-pcvqz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
d-aug-cc-pvqz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
d-aug-cc-pwcvqz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pcvqz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pvqz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pvqz-dk |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pcvqz-dk |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pwcvqz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pwcvqz-dk |
5D/7F |
H |
He |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pvqz-dual |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pwcvqz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Br |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pvqz-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pvqz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pcv_qpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pwcv_qpd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Br |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pwcv_qpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pv_qpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pv_qpd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pv_qpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pvqz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pcvqz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pvqz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pwcvqz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Br |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pwcvqz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pvqz-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pwcv_qpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pwcv_qpd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Br |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pv_qpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pcv_qpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pv_qpd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pv_qpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pcvqz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pvqz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pvqz-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pvqz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pwcvqz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Br |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pwcvqz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pwcv_qpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pcv_qpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pv_qpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pv_qpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pwcv_qpd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Br |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pv_qpd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pvqz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pwcvqz |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Br |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pcvqz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pwcvqz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pvqz-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pvqz-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pv_qpd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pv_qpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pcv_qpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pwcv_qpd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pv_qpd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pwcv_qpd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Br |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Dunning 5-zeta |
|
|
cc-pv5z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pwcv5z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pwcv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pwcv5z-dk |
5D/7F |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pcv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pcv5z-dk |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pv5z-ri |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pv5z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pv5z-dk |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pwcv_5pd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pv_5pd_z |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pwcv_5pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pv_5pd_z-ri |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pv_5pd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pcv_5pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
Ca |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pv5z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pv5z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pcv5z-dk |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pwcv5z-dk |
5D/7F |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pwcv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pv5z-dk |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pcv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pwcv5z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pv_5pd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pwcv_5pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pv_5pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pwcv_5pd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pv_5pd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pcv_5pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
d-aug-cc-pcv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
d-aug-cc-pwcv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
d-aug-cc-pv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pv5z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pv5z-dk |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pcv5z-dk |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pwcv5z-dk |
5D/7F |
H |
He |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pcv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pv5z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pwcv5z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pwcv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pv_5pd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pv_5pd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pv_5pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pcv_5pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pwcv_5pd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pwcv_5pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pcv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pwcv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pv5z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pwcv5z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pv5z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pv_5pd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pwcv_5pd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pwcv_5pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pv_5pd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pv_5pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pcv_5pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pwcv5z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pwcv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pv5z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pcv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pv5z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pcv_5pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pv_5pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pv_5pd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pwcv_5pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pv_5pd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pwcv_5pd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pwcv5z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pcv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pv5z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pv5z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pwcv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pwcv_5pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pcv_5pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pwcv_5pd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pv_5pd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pv_5pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pv_5pd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
mar-cc-pv5z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
mar-cc-pcv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
mar-cc-pv5z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
mar-cc-pv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
mar-cc-pwcv5z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
mar-cc-pwcv5z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
mar-cc-pcv_5pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
mar-cc-pwcv_5pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
mar-cc-pv_5pd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
mar-cc-pv_5pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
mar-cc-pv_5pd_z-jkfit |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
mar-cc-pwcv_5pd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Dunning 6-zeta |
|
|
cc-pv6z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pv6z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pcv6z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pcv_6pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pv_6pd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pv_6pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pcv6z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pv6z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pv6z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pv_6pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pv_6pd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pcv_6pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
d-aug-cc-pv6z |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
d-aug-cc-pcv6z |
5D/7F |
H |
|
|
|
B |
C |
N |
O |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pv6z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pv6z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pcv6z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pv_6pd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pcv_6pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
heavy-aug-cc-pv_6pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pv6z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pv6z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pcv6z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pv_6pd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pv_6pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
jun-cc-pcv_6pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pv6z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pv6z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pcv6z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pcv_6pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pv_6pd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
may-cc-pv_6pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pv6z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pcv6z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pv6z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pv_6pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pv_6pd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
apr-cc-pcv_6pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
mar-cc-pv6z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
mar-cc-pcv6z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
mar-cc-pv6z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
mar-cc-pv_6pd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
mar-cc-pcv_6pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
mar-cc-pv_6pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
feb-cc-pv6z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
feb-cc-pv6z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
feb-cc-pcv6z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
feb-cc-pv_6pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
feb-cc-pv_6pd_z-ri |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
feb-cc-pcv_6pd_z |
5D/7F |
H |
He |
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
Ar |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Others |
|
|
psi3-tz2p |
6D/10F |
H |
|
|
|
B |
C |
N |
O |
F |
|
|
|
Al |
Si |
P |
S |
Cl |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
dzvp |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
Rb |
Sr |
Y |
Zr |
Nb |
Mo |
Tc |
Ru |
Rh |
Pd |
Ag |
Cd |
In |
Sn |
Sb |
Te |
I |
Xe |
|
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|
|
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|
|
|
|
|
|
sadlej-lpol-fl |
5D/7F |
H |
|
|
|
|
C |
N |
O |
F |
|
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|
sadlej-lpol-dl |
5D/7F |
H |
|
|
|
|
C |
N |
O |
F |
|
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|
weigand-jfit |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
Rb |
Sr |
Y |
Zr |
Nb |
Mo |
Tc |
Ru |
Rh |
Pd |
Ag |
Cd |
In |
Sn |
Sb |
Te |
I |
Xe |
Cs |
Ba |
La |
Hf |
Ta |
W |
Re |
Os |
Ir |
Pt |
Au |
Hg |
Tl |
Pb |
Bi |
Po |
At |
Rn |
roos-ano-dz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
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|
psi3-tz2pf |
6D/10F |
H |
|
|
|
B |
C |
N |
O |
F |
|
|
|
Al |
Si |
P |
S |
Cl |
|
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|
ano0 |
|
H |
|
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C |
|
O |
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|
roos-ano-tz |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
|
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|
dzp |
6D/10F |
H |
|
Li |
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
|
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|
sadlej-lpol-ds |
5D/7F |
H |
|
|
|
|
C |
N |
O |
F |
|
|
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|
sadlej-lpol-fs |
5D/7F |
H |
|
|
|
|
C |
N |
O |
F |
|
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|
psi3-dzp |
6D/10F |
H |
|
|
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
|
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|
minix |
6D/10F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
|
|
|
|
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|
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|
|
|
|
sad-fit |
5D/7F |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr |
Rb |
Sr |
Y |
Zr |
Nb |
Mo |
Tc |
Ru |
Rh |
Pd |
Ag |
Cd |
In |
Sn |
Sb |
Te |
I |
Xe |
Cs |
Ba |
La |
Hf |
Ta |
W |
Re |
Os |
Ir |
Pt |
Au |
Hg |
Tl |
Pb |
Bi |
Po |
At |
Rn |
dz |
6D/10F |
H |
|
Li |
|
B |
C |
N |
O |
F |
Ne |
|
|
Al |
Si |
P |
S |
Cl |
|
|
|
|
|
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