b2plyp 
B2PLYP Double Hybrid ExchangeCorrelation Functional 
b2plypd 
B2PLYP Double Hybrid ExchangeCorrelation Functional w/ Grimme’s D2 Dispersion Correction 
b2plypd3 
B2PLYP Double Hybrid ExchangeCorrelation Functional w/ Grimme’s D3 (zerodamping) Dispersion Correction 
b2plypd3bj 
B2PLYP Double Hybrid ExchangeCorrelation Functional w/ Grimme’s D3 (BJdamping) Dispersion Correction 
b3lyp 
B3LYP HybridGGA ExchangeCorrelation Functional 
b3lypchg 
B3LYP HybridGGA ExchangeCorrelation Functional w/ Chai and HeadGordon Dispersion Correction 
b3lypd 
B3LYP HybridGGA ExchangeCorrelation Functional w/ Grimme’s D2 Dispersion Correction 
b3lypd1 
B3LYP HybridGGA ExchangeCorrelation Functional w/ Grimme’s D1 Dispersion Correction 
b3lypd3 
B3LYP HybridGGA ExchangeCorrelation Functional w/ Grimme’s D3 (zerodamping) Dispersion Correction 
b3lypd3bj 
B3LYP HybridGGA ExchangeCorrelation Functional w/ Grimme’s D3 (BJdamping) Dispersion Correction 
b3_x 
Becke88 GGA Exchange (B3LYP weighting) 
b88_x 
Becke88 GGA Exchange 
b970 
B970 HybridGGA ExchangeCorrelation Functional 
b971 
B971 HybridGGA ExchangeCorrelation Functional 
b972 
B972 HybridGGA ExchangeCorrelation Functional 
b97d 
B97D PureGGA ExchangeCorrelation Functional w/ Grimme’s D2 Dispersion Correction 
b97d3 
B97D PureGGA ExchangeCorrelation Functional w/ Grimme’s D3 (zerodamping) Dispersion Correction 
b97d3bj 
B97D PureGGA ExchangeCorrelation Functional w/ Grimme’s D3 (BJdamping) Dispersion Correction 
blyp 
BLYP GGA ExchangeCorrelation Functional 
blypd 
BLYP GGA ExchangeCorrelation Functional w/ Grimme’s D2 Dispersion Correction 
blypd1 
B3LYP HybridGGA ExchangeCorrelation Functional w/ Grimme’s D1 Dispersion Correction 
blypd3 
BLYP GGA ExchangeCorrelation Functional w/ Grimme’s D3 (zerodamping) Dispersion Correction 
blypd3bj 
BLYP GGA ExchangeCorrelation Functional w/ Grimme’s D3 (BJdamping) Dispersion Correction 
bp86 
BP86 GGA ExchangeCorrelation Functional 
bp86d 
BP86 GGA ExchangeCorrelation Functional w/ Grimme’s D2 Dispersion Correction 
bp86d1 
B3LYP HybridGGA ExchangeCorrelation Functional w/ Grimme’s D1 Dispersion Correction 
bp86d3 
BP86 GGA ExchangeCorrelation Functional w/ Grimme’s D3 (zerodamping) Dispersion Correction 
bp86d3bj 
BP86 GGA ExchangeCorrelation Functional w/ Grimme’s D3 (BJdamping) Dispersion Correction 
dsdblyp 
DSDBLYP Dispersioncorrected SCS Double Hybrid XC Functional w/ Grimme’s D2 Dispersion Correction 
dsdpbep86 
DSDPBEP86 Dispersioncorrected SCS Double Hybrid XC Functional (opt. for D2) w/ Grimme’s D2 Dispersion Correction 
dsdpbepbe 
DSDPBEPBE Dispersioncorrected SCS Double Hybrid XC Functional w/ Grimme’s D2 Dispersion Correction 
ft97 
FT97 GGA ExchangeCorrelation Functional 
ft97b_x 
Filitov and Theil 1997 Exchange 
ft97_c 
FT97 Correlation (Involves Ei functions) 
hcth 
HCTH PureGGA ExchangeCorrelation Functional 
hcth120 
HCTH120 PureGGA ExchangeCorrelation Functional 
hcth120d3 
HCTH120 PureGGA ExchangeCorrelation Functional w/ Grimme’s D3 (zerodamping) Dispersion Correction 
hcth120d3bj 
HCTH120 PureGGA ExchangeCorrelation Functional w/ Grimme’s D3 (BJdamping) Dispersion Correction 
hcth147 
HCTH147 PureGGA ExchangeCorrelation Functional 
hcth407 
HCTH407 PureGGA ExchangeCorrelation Functional 
hf+d 
w/ Podeszwa and Szalewicz Dispersion Correction 
lyp_c 
LYP Correlation 
m05 
Heavily Parameterized Hybrid MetaGGA XC Functional 
m052x 
Heavily Parameterized Hybrid MetaGGA XC Functional 
m052xd3 
Heavily Parameterized Hybrid MetaGGA XC Functional w/ Grimme’s D3 (zerodamping) Dispersion Correction 
m05d3 
Heavily Parameterized Hybrid MetaGGA XC Functional w/ Grimme’s D3 (zerodamping) Dispersion Correction 
p86_c 
P86 Correlation (PZ81 LSDA + P86 GGA) 
pbe 
PBE GGA ExchangeCorrelation Functional 
pbed 
PBE GGA ExchangeCorrelation Functional w/ Grimme’s D2 Dispersion Correction 
pbed1 
PBE GGA ExchangeCorrelation Functional w/ Grimme’s D1 Dispersion Correction 
pbed3 
PBE GGA ExchangeCorrelation Functional w/ Grimme’s D3 (zerodamping) Dispersion Correction 
pbed3bj 
PBE GGA ExchangeCorrelation Functional w/ Grimme’s D3 (BJdamping) Dispersion Correction 
pbe0 
PBE0 Hybrid GGA ExchangeCorrelation Functional 
pbe02 
PBE02 Double Hydrid ExchangeCorrelation Functional 
pbe0d 
PBE0 Hybrid GGA ExchangeCorrelation Functional w/ Grimme’s D2 Dispersion Correction 
pbe0d3 
PBE0 Hybrid GGA ExchangeCorrelation Functional w/ Grimme’s D3 (zerodamping) Dispersion Correction 
pbe0d3bj 
PBE0 Hybrid GGA ExchangeCorrelation Functional w/ Grimme’s D3 (BJdamping) Dispersion Correction 
pbesol_x 
PBEsol GGA Exchange Hole (Parameter Free) 
pbe_c 
PBE Correlation 
pbe_x 
PBE GGA Exchange Hole (Parameter Free) 
pw91 
PW91 GGA ExchangeCorrelation Functional 
pw91_c 
PW91 Correlation 
pw91_x 
PW91 Parameterized GGA Exchange 
pw92_c 

pz81_c 
PZ81 Correlation 
rpbe_x 
RPBE GGA Exchange Hole (Parameter Free) 
sogga 
Second Order GGA ExchangeCorrelation Functional 
sogga_x 
Second Order GGA Exchange Hole (Parameter Free) 
svwn 
SVWN3 (RPA) LSDA Functional 
s_x 
Slater LSDA Exchange 
vwn3rpa_c 
VWN3 (RPA) LSDA Correlation 
vwn3_c 
VWN3 LSDA Correlation 
vwn5rpa_c 
VWN5 (RPA) LSDA Correlation 
vwn5_c 
VWN5 LSDA Correlation 
dldf 
Dispersionless Hybrid MetaGGA XC Functional 
dldf+d 
Dispersionless Hybrid MetaGGA XC Functional w/ Podeszwa and Szalewicz Dispersion Correction 
dldf+d09 
Dispersionless Hybrid MetaGGA XC Functional w/ Podeszwa and Szalewicz Dispersion Correction 
wb88_x 
B88 ShortRange GGA Exchange (HJS Model) 
wb97 
Parameterized LRC B97 GGA XC Functional 
wb97x 
Parameterized Hybrid LRC B97 GGA XC Functional 
wb97x2(lp) 
Double Hybrid LRC B97 GGA XC Functional (Large Pople parametrization) 
wb97x2(tqz) 
Double Hybrid LRC B97 GGA XC Functional (TQZ parametrization) 
wb97xd 
Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion w/ Chai and HeadGordon Dispersion Correction 
wblyp 
BLYP SRXC Functional (HJS Model) 
wpbe 
PBE SRXC Functional (HJS Model) 
wpbe0 
PBE0 SRXC Functional (HJS Model) 
wpbe_x 
PBE ShortRange GGA Exchange (HJS Model) 
wpbesol 
PBEsol SRXC Functional (HJS Model) 
wpbesol0 
PBEsol0 SRXC Functional (HJS Model) 
wpbesol_x 
PBEsol ShortRange GGA Exchange (HJS Model) 
wsvwn 
LSDA SRXC Functional 
ws_x 
Slater ShortRange LSDA Exchange 