Basis Sets by Element



Basis set availability by element in PSI4

Basis Set

PUREAM

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

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

Ga

Ge

As

Se

Br

Kr

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

Ga

Ge

As

Se

Br

Kr

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

Ga

Ge

As

Se

Br

Kr

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

Ga

Ge

As

Se

Br

Kr

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

Ga

Ge

As

Se

Br

Kr

6-31ppgss

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

6-31ppg_d_

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_d_p_

6D/10F

H

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

K

Ca

6-31ppgs

6D/10F

H

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

6-31ppg

6D/10F

H

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

6-31pg_d_

6D/10F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

K

Ca

6-311ppg_2df_2p_

5D/7F

H

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

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

6-311ppg_3df_3pd_

5D/7F

H

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

6-311g_3df_p_

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

6-311pg_2df_2pd_

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

K

Ca

6-311g_2df_p_

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

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_3df_

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

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_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_2df_

5D/7F

H

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

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

6-311g_3df_3pd_

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

6-311pg_3df_

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

6-311pg_2df_2p_

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

K

Ca

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_2d_2p_

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

K

Ca

6-311pg_2df_

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

K

Ca

6-311g_2df_2p_

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

K

Ca

6-311ppg_2d_

5D/7F

H

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

6-311pgs

5D/7F

H

He

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_2df_

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

K

Ca

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_d_p_

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

K

Ca

6-311pgss

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

K

Ca

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

6-311ppg_2df_p_

5D/7F

H

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

K

Ca

6-311pg_2df_p_

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

K

Ca

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

6-311g_3df_2p_

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

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_3pd_

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

6-311ppg

5D/7F

H

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

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

6-311pg_3df_2pd_

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

6-311g_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

6-311ppgss

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_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

Na

Mg

Al

Si

P

S

Cl

K

Ca

6-311gss

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

6-311ppg_3df_p_

5D/7F

H

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

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

6-311ppg_d_p_

5D/7F

H

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

K

Ca

6-311ppg_3df_

5D/7F

H

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

6-311g_2df_2pd_

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

K

Ca

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

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

Ahlrichs/Karlsruhe

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

def2-universal-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

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

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

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

Ga

Ge

As

Se

Br

Kr

Rb

Sr

def2-universal-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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Jensen

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Dunning D-zeta

cc-pcvdz-dk

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

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

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

cc-pwcvdz-ri

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

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-f12-optri

5D/7F

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

cc-pcvdz

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

Ca

cc-pcvdz-f12

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

cc-pvdz-f12

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

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

cc-pvdz-canonical

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

cc-pwcv_dpd_z-ri

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

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-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-pwcv_dpd_z

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

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-pwcvdz-ri

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

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-pcvdz

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

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-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-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-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-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-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-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-pvdz-dual

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

aug-cc-pwcvdz

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

aug-cc-pwcv_dpd_z-ri

5D/7F

H

He

B

C

N

O

F

Ne

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-pwcv_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

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-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-pcv_dpd_z

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

d-aug-cc-pwcvdz

5D/7F

H

He

B

C

N

O

F

Ne

d-aug-cc-pvdz

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-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-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-pwcvdz

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

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-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-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-pwcvdz-ri

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

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

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

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-pwcv_dpd_z-ri

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

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-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-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-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

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-pcvdz

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

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-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-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

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

jun-cc-pwcv_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-jkfit

5D/7F

H

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

Ga

Ge

As

Se

Br

Kr

Dunning T-zeta

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-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-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-pwcvtz

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

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-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

Li

Be

B

C

N

O

F

Ne

Na

Mg

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-pwcvtz-dk

5D/7F

Sc

Ti

V

Cr

Mn

Fe

Co

Ni

Cu

Zn

cc-pvtz-minao

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

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-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

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

cc-pwcv_tpd_z-ri

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

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

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-pvtz-dual

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

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-pwcvtz-ri

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

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-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-pwcvtz-dk

5D/7F

Sc

Ti

V

Cr

Mn

Fe

Co

Ni

Cu

Zn

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-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

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

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-ri

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

aug-cc-pwcv_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

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-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

d-aug-cc-pvtz

5D/7F

H

He

B

C

N

O

F

Ne

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

heavy-aug-cc-pwcvtz-dk

5D/7F

H

He

Sc

Ti

V

Cr

Mn

Fe

Co

Ni

Cu

Zn

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-pcvtz

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

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-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-pwcvtz

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

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-pwcvtz-ri

5D/7F

H

He

B

C

N

O

F

Ne

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-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

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-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-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-pwcv_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

heavy-aug-cc-pwcv_tpd_z-ri

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

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-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-ri

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-pwcvtz

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

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-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-ri

5D/7F

H

He

B

C

N

O

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Ne

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Cl

Ar

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Se

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jun-cc-pv_tpd_z

5D/7F

H

He

Li

Be

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Ne

Na

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P

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As

Se

Br

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jun-cc-pwcv_tpd_z-ri

5D/7F

H

He

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Ne

Al

Si

P

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Ar

jun-cc-pwcv_tpd_z

5D/7F

H

He

Li

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C

N

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Ne

Na

Mg

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Si

P

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jun-cc-pcv_tpd_z

5D/7F

H

He

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Na

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may-cc-pvtz-jkfit

5D/7F

H

B

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5D/7F

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may-cc-pwcvtz-ri

5D/7F

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5D/7F

H

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5D/7F

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5D/7F

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may-cc-pv_tpd_z

5D/7F

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5D/7F

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5D/7F

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5D/7F

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may-cc-pv_tpd_z-ri

5D/7F

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Dunning Q-zeta

cc-pvqz-dual

5D/7F

H

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cc-pwcvqz

5D/7F

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He

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cc-pvqz

5D/7F

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Ca

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cc-pvqz-dk

5D/7F

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Sc

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cc-pcvqz-f12

5D/7F

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cc-pvqz-ri

5D/7F

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cc-pvqz-f12

5D/7F

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cc-pcvqz

5D/7F

H

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5D/7F

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5D/7F

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cc-pcv_qpd_z

5D/7F

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cc-pwcv_qpd_z

5D/7F

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cc-pv_qpd_z-jkfit

5D/7F

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5D/7F

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cc-pwcv_qpd_z-ri

5D/7F

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5D/7F

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5D/7F

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5D/7F

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5D/7F

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5D/7F

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aug-cc-pwcvqz-ri

5D/7F

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5D/7F

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Na

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Al

Si

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Cl

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5D/7F

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aug-cc-pv_qpd_z-ri

5D/7F

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aug-cc-pwcv_qpd_z

5D/7F

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He

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aug-cc-pcv_qpd_z

5D/7F

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aug-cc-pv_qpd_z

5D/7F

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He

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Na

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Cl

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aug-cc-pwcv_qpd_z-ri

5D/7F

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d-aug-cc-pvqz

5D/7F

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5D/7F

H

He

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d-aug-cc-pwcvqz

5D/7F

H

He

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heavy-aug-cc-pvqz-dual

5D/7F

H

He

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heavy-aug-cc-pvqz-ri

5D/7F

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5D/7F

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heavy-aug-cc-pvqz

5D/7F

H

He

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C

N

O

F

Ne

Na

Mg

Al

Si

P

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Cl

Ar

Sc

Ti

V

Cr

Mn

Fe

Co

Ni

Cu

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heavy-aug-cc-pwcvqz-ri

5D/7F

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heavy-aug-cc-pwcvqz-dk

5D/7F

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heavy-aug-cc-pvqz-jkfit

5D/7F

H

B

C

N

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Al

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Cl

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heavy-aug-cc-pwcvqz

5D/7F

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He

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N

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Al

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Cl

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Sc

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V

Cr

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Fe

Co

Ni

Cu

Zn

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heavy-aug-cc-pvqz-dk

5D/7F

H

He

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N

O

F

Ne

Na

Mg

Al

Si

P

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Cl

Ar

Sc

Ti

V

Cr

Mn

Fe

Co

Ni

Cu

Zn

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Ge

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heavy-aug-cc-pcvqz

5D/7F

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He

Li

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Na

Mg

Al

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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

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Ge

As

Se

Br

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heavy-aug-cc-pv_qpd_z-jkfit

5D/7F

H

B

C

N

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heavy-aug-cc-pwcv_qpd_z-ri

5D/7F

H

He

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heavy-aug-cc-pwcv_qpd_z

5D/7F

H

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N

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Ne

Na

Mg

Al

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P

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Cl

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Sc

Ti

V

Cr

Mn

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Co

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Cu

Zn

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heavy-aug-cc-pcv_qpd_z

5D/7F

H

He

Li

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Ne

Na

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heavy-aug-cc-pv_qpd_z-ri

5D/7F

H

He

B

C

N

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Al

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Cl

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jun-cc-pvqz-jkfit

5D/7F

H

B

C

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jun-cc-pwcvqz

5D/7F

H

He

Li

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Na

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jun-cc-pvqz

5D/7F

H

He

Li

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C

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Ne

Na

Mg

Al

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P

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Cl

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jun-cc-pcvqz

5D/7F

H

He

Li

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jun-cc-pvqz-ri

5D/7F

H

He

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Ge

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jun-cc-pwcvqz-ri

5D/7F

H

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jun-cc-pwcv_qpd_z-ri

5D/7F

H

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jun-cc-pv_qpd_z

5D/7F

H

He

Li

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N

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Na

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jun-cc-pv_qpd_z-jkfit

5D/7F

H

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jun-cc-pwcv_qpd_z

5D/7F

H

He

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Na

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jun-cc-pv_qpd_z-ri

5D/7F

H

He

B

C

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jun-cc-pcv_qpd_z

5D/7F

H

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5D/7F

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5D/7F

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5D/7F

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5D/7F

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5D/7F

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5D/7F

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5D/7F

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5D/7F

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may-cc-pv_qpd_z

5D/7F

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5D/7F

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5D/7F

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5D/7F

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F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

Br

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-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-pcv_qpd_z

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

Dunning 5-zeta

cc-pwcv5z

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

cc-pcv5z-dk-alt

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

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-pwcv5z-dk

5D/7F

Sc

Ti

V

Cr

Mn

Fe

Co

Ni

Cu

Zn

cc-pwcv5z-ri

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

cc-pcv5z-dk

5D/7F

H

He

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

cc-pcv5z

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

Ca

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-pv5z-jkfit

5D/7F

H

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

Ga

Ge

As

Se

Br

Kr

cc-pv5z-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-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

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_5pd_z

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

Ca

cc-pwcv_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-pwcv_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

aug-cc-pwcv5z-ri

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

aug-cc-pwcv5z

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

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-pwcv5z-dk

5D/7F

Sc

Ti

V

Cr

Mn

Fe

Co

Ni

Cu

Zn

aug-cc-pv5z

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-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

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F

Ne

Al

Si

P

S

Cl

Ar

aug-cc-pcv5z-dk

5D/7F

H

He

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N

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F

Ne

Al

Si

P

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Cl

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aug-cc-pcv5z

5D/7F

H

He

Li

Be

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C

N

O

F

Ne

Na

Mg

Al

Si

P

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Cl

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aug-cc-pv_5pd_z-ri

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

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Cl

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aug-cc-pwcv_5pd_z-ri

5D/7F

H

He

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C

N

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Ne

Al

Si

P

S

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Ar

aug-cc-pv_5pd_z

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

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Cl

Ar

Sc

Ti

V

Cr

Mn

Fe

Co

Ni

Cu

Zn

Ga

Ge

As

Se

Br

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aug-cc-pwcv_5pd_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

aug-cc-pcv_5pd_z

5D/7F

H

He

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Be

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C

N

O

F

Ne

Na

Mg

Al

Si

P

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Cl

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aug-cc-pv_5pd_z-jkfit

5D/7F

H

B

C

N

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Ne

Al

Si

P

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Cl

Ar

Ga

Ge

As

Se

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d-aug-cc-pv5z

5D/7F

H

He

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C

N

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Ne

d-aug-cc-pwcv5z

5D/7F

H

He

B

C

N

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Ne

d-aug-cc-pcv5z

5D/7F

H

He

B

C

N

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Ne

heavy-aug-cc-pv5z-dk

5D/7F

H

He

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C

N

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F

Ne

Al

Si

P

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Cl

Ar

Sc

Ti

V

Cr

Mn

Fe

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Ni

Cu

Zn

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heavy-aug-cc-pv5z-ri

5D/7F

H

He

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Ne

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P

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Cl

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heavy-aug-cc-pv5z

5D/7F

H

He

Li

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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

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Se

Br

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heavy-aug-cc-pwcv5z

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

heavy-aug-cc-pwcv5z-ri

5D/7F

H

He

B

C

N

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Ne

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P

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heavy-aug-cc-pcv5z

5D/7F

H

He

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N

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Ne

Na

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Al

Si

P

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Cl

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heavy-aug-cc-pcv5z-dk

5D/7F

H

He

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heavy-aug-cc-pwcv5z-dk

5D/7F

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heavy-aug-cc-pv5z-jkfit

5D/7F

H

B

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Cl

Ar

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Ge

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Se

Br

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heavy-aug-cc-pv_5pd_z-ri

5D/7F

H

He

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N

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Al

Si

P

S

Cl

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heavy-aug-cc-pcv_5pd_z

5D/7F

H

He

Li

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B

C

N

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F

Ne

Na

Mg

Al

Si

P

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heavy-aug-cc-pv_5pd_z-jkfit

5D/7F

H

B

C

N

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Ne

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Si

P

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Cl

Ar

Ga

Ge

As

Se

Br

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heavy-aug-cc-pwcv_5pd_z-ri

5D/7F

H

He

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Ne

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P

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heavy-aug-cc-pv_5pd_z

5D/7F

H

He

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C

N

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F

Ne

Na

Mg

Al

Si

P

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Cl

Ar

Sc

Ti

V

Cr

Mn

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Ni

Cu

Zn

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Ge

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Se

Br

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heavy-aug-cc-pwcv_5pd_z

5D/7F

H

He

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C

N

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F

Ne

Na

Mg

Al

Si

P

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Cl

Ar

Sc

Ti

V

Cr

Mn

Fe

Co

Ni

Cu

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jun-cc-pcv5z

5D/7F

H

He

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N

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Na

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Al

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jun-cc-pwcv5z

5D/7F

H

He

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N

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Na

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Al

Si

P

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jun-cc-pv5z-ri

5D/7F

H

He

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Ne

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P

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jun-cc-pwcv5z-ri

5D/7F

H

He

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C

N

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Ne

Al

Si

P

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jun-cc-pv5z-jkfit

5D/7F

H

B

C

N

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Ne

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Ar

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Ge

As

Se

Br

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jun-cc-pv5z

5D/7F

H

He

Li

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C

N

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Ne

Na

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P

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Cl

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Ga

Ge

As

Se

Br

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jun-cc-pcv_5pd_z

5D/7F

H

He

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C

N

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Ne

Na

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Al

Si

P

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jun-cc-pwcv_5pd_z-ri

5D/7F

H

He

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C

N

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Ne

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Si

P

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jun-cc-pv_5pd_z

5D/7F

H

He

Li

Be

B

C

N

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F

Ne

Na

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Al

Si

P

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Cl

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Ge

As

Se

Br

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jun-cc-pv_5pd_z-ri

5D/7F

H

He

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C

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P

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Cl

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jun-cc-pwcv_5pd_z

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

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Cl

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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

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may-cc-pv5z-ri

5D/7F

H

He

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C

N

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Ne

Al

Si

P

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Cl

Ar

may-cc-pv5z

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

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Cl

Ar

Ga

Ge

As

Se

Br

Kr

may-cc-pv5z-jkfit

5D/7F

H

B

C

N

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Ar

Ga

Ge

As

Se

Br

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may-cc-pwcv5z

5D/7F

H

He

Li

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C

N

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Ne

Na

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Al

Si

P

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Cl

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may-cc-pwcv5z-ri

5D/7F

H

He

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Ne

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Si

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may-cc-pcv5z

5D/7F

H

He

Li

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C

N

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F

Ne

Na

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Al

Si

P

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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

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C

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Ne

Al

Si

P

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Cl

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may-cc-pv_5pd_z-jkfit

5D/7F

H

B

C

N

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Ne

Al

Si

P

S

Cl

Ar

Ga

Ge

As

Se

Br

Kr

may-cc-pcv_5pd_z

5D/7F

H

He

Li

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C

N

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F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

may-cc-pv_5pd_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-pwcv_5pd_z

5D/7F

H

He

Li

Be

B

C

N

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F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

apr-cc-pwcv5z

5D/7F

H

He

Li

Be

B

C

N

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Ne

Na

Mg

Al

Si

P

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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-ri

5D/7F

H

He

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C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

apr-cc-pcv5z

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

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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-pv5z

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_5pd_z

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

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Cl

Ar

apr-cc-pv_5pd_z-ri

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

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Cl

Ar

apr-cc-pv_5pd_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-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

apr-cc-pcv_5pd_z

5D/7F

H

He

Li

Be

B

C

N

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F

Ne

Na

Mg

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Si

P

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Cl

Ar

apr-cc-pwcv_5pd_z-ri

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

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Cl

Ar

mar-cc-pv5z-ri

5D/7F

H

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Ne

Al

Si

P

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Cl

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mar-cc-pv5z-jkfit

5D/7F

H

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N

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Ne

Al

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P

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Cl

Ar

Ga

Ge

As

Se

Br

Kr

mar-cc-pv5z

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

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Cl

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Ge

As

Se

Br

Kr

mar-cc-pwcv5z-ri

5D/7F

H

He

B

C

N

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Ne

Al

Si

P

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Cl

Ar

mar-cc-pcv5z

5D/7F

H

He

Li

Be

B

C

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Ne

Na

Mg

Al

Si

P

S

Cl

Ar

mar-cc-pwcv5z

5D/7F

H

He

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C

N

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Ne

Na

Mg

Al

Si

P

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Ar

mar-cc-pv_5pd_z-ri

5D/7F

H

He

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N

O

F

Ne

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Si

P

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Ar

mar-cc-pv_5pd_z

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

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Cl

Ar

Ga

Ge

As

Se

Br

Kr

mar-cc-pwcv_5pd_z-ri

5D/7F

H

He

B

C

N

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Ne

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Si

P

S

Cl

Ar

mar-cc-pcv_5pd_z

5D/7F

H

He

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Be

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C

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Ne

Na

Mg

Al

Si

P

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Cl

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mar-cc-pv_5pd_z-jkfit

5D/7F

H

B

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N

O

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Ne

Al

Si

P

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Cl

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Ga

Ge

As

Se

Br

Kr

mar-cc-pwcv_5pd_z

5D/7F

H

He

Li

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N

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Ne

Na

Mg

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P

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Dunning 6-zeta

cc-pv6z

5D/7F

H

He

Be

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C

N

O

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Ne

Al

Si

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Cl

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cc-pv6z-ri

5D/7F

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He

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N

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Ne

Al

Si

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Cl

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cc-pcv6z

5D/7F

H

He

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C

N

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Ne

Al

Si

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Cl

Ar

cc-pv_6pd_z-ri

5D/7F

H

He

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C

N

O

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Ne

Al

Si

P

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Cl

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cc-pv_6pd_z

5D/7F

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He

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C

N

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Al

Si

P

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Cl

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cc-pcv_6pd_z

5D/7F

H

He

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N

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Al

Si

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aug-cc-pv6z

5D/7F

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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-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

aug-cc-pv_6pd_z

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

d-aug-cc-pcv6z

5D/7F

H

B

C

N

O

d-aug-cc-pv6z

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-ri

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

jun-cc-pcv6z

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

jun-cc-pv_6pd_z

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

jun-cc-pv_6pd_z-ri

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

jun-cc-pcv_6pd_z

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

may-cc-pv6z

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

may-cc-pv6z-ri

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

may-cc-pcv6z

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

may-cc-pcv_6pd_z

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

may-cc-pv_6pd_z-ri

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

may-cc-pv_6pd_z

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

apr-cc-pcv6z

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

apr-cc-pv6z

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

apr-cc-pv6z-ri

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

apr-cc-pv_6pd_z-ri

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

apr-cc-pcv_6pd_z

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

apr-cc-pv_6pd_z

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

mar-cc-pcv6z

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

mar-cc-pv6z

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

mar-cc-pv6z-ri

5D/7F

H

He

B

C

N

O

F

Ne

Al

Si

P

S

Cl

Ar

mar-cc-pv_6pd_z-ri

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

mar-cc-pcv_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-pcv_6pd_z

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

Others

psi3-dzp

6D/10F

H

B

C

N

O

F

Ne

Al

Si

P

S

Cl

psi3-tz2p

6D/10F

H

B

C

N

O

F

Al

Si

P

S

Cl

ano0

5D/7F

H

C

N

O

6zapa-nr

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

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

4zapa-nr

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

pe_ecp

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

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

sadlej-lpol-ds

5D/7F

H

C

N

O

F

dgauss-dzvp-mix

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

dz

6D/10F

H

Li

B

C

N

O

F

Ne

Al

Si

P

S

Cl

lanl2dz

6D/10F

H

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

5zapa-nr

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

2zapa-nr

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

minix

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

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

sto-6g

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

cfour-qz2p

5D/7F

H

B

C

N

O

F

Si

P

S

Cl

sadlej-lpol-dl

5D/7F

H

C

N

O

F

sadlej-lpol-fs

5D/7F

H

C

N

O

F

psi3-tz2pf

6D/10F

H

B

C

N

O

F

Al

Si

P

S

Cl

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

3zapa-nr

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

dzp

6D/10F

H

Li

B

C

N

O

F

Ne

Al

Si

P

S

Cl

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

sadlej-lpol-fl

5D/7F

H

C

N

O

F

dgauss-dzvp-autoaux

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

dgauss-dzvp-autoabs

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

7zapa-nr

5D/7F

H

He

Li

Be

B

C

N

O

F

Ne

Mg

Al

Si

P

S

Cl

Ar