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name calls method DFT [manual]
b3lyp B3LYP Hybrid-GGA Exchange-Correlation Functional
b3lyp-chg B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Chai and Head-Gordon Dispersion Correction
b3lyp-d B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction
b3lyp-d1 B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction
b3lyp-d3 B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
b3lyp-d3bj B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction
b3_x Becke88 GGA Exchange (B3LYP weighting)
b88_x Becke88 GGA Exchange
b97-0 B97-0 Hybrid-GGA Exchange-Correlation Functional
b97-1 B97-1 Hybrid-GGA Exchange-Correlation Functional
b97-2 B97-2 Hybrid-GGA Exchange-Correlation Functional
b97-d B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction
b97-d3 B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
b97-d3bj B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction
blyp BLYP GGA Exchange-Correlation Functional
blyp-d BLYP GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction
blyp-d1 B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction
blyp-d3 BLYP GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
blyp-d3bj BLYP GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction
bp86 BP86 GGA Exchange-Correlation Functional
bp86-d BP86 GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction
bp86-d1 B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction
bp86-d3 BP86 GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
bp86-d3bj BP86 GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction
ft97 FT97 GGA Exchange-Correlation Functional
ft97b_x Filitov and Theil 1997 Exchange
ft97_c FT97 Correlation (Involves Ei functions)
hcth HCTH Pure-GGA Exchange-Correlation Functional
hcth120 HCTH120 Pure-GGA Exchange-Correlation Functional
hcth120-d3 HCTH120 Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
hcth120-d3bj HCTH120 Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction
hcth147 HCTH147 Pure-GGA Exchange-Correlation Functional
hcth407 HCTH407 Pure-GGA Exchange-Correlation Functional
hf+d w/ Podeszwa and Szalewicz Dispersion Correction
lyp_c LYP Correlation
m05 Heavily Parameterized Hybrid Meta-GGA XC Functional
m05-2x Heavily Parameterized Hybrid Meta-GGA XC Functional
m05-2x-d3 Heavily Parameterized Hybrid Meta-GGA XC Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
m05-d3 Heavily Parameterized Hybrid Meta-GGA XC Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
p86_c P86 Correlation (PZ81 LSDA + P86 GGA)
pbe PBE GGA Exchange-Correlation Functional
pbe-d PBE GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction
pbe-d1 PBE GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction
pbe-d3 PBE GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
pbe-d3bj PBE GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction
pbe0 PBE0 Hybrid GGA Exchange-Correlation Functional
pbe0-d PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction
pbe0-d3 PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
pbe0-d3bj PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) 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 Exchange-Correlation 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 Exchange-Correlation 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 Meta-GGA XC Functional
dldf+d Dispersionless Hybrid Meta-GGA XC Functional w/ Podeszwa and Szalewicz Dispersion Correction
dldf+d09 Dispersionless Hybrid Meta-GGA XC Functional w/ Podeszwa and Szalewicz Dispersion Correction

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