| B2PLYP-D |
B2PLYP Double Hybrid Exchange-Correlation Functional |
0.55000 |
— |
— |
20.00000 |
— |
— |
-D2 |
Grimme’s -D2 Dispersion Correction |
| B2PLYP-D3 |
B2PLYP Double Hybrid Exchange-Correlation Functional |
0.64000 |
1.02200 |
1.42700 |
14.00000 |
— |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| B2PLYP-D3BJ |
B2PLYP Double Hybrid Exchange-Correlation Functional |
0.64000 |
0.91470 |
— |
— |
0.30650 |
5.05700 |
-D3BJ |
Grimme’s -D3 (BJ-damping) Dispersion Correction |
| B2PLYP-D3M |
B2PLYP Double Hybrid Exchange-Correlation Functional |
0.64000 |
0.71754 |
1.31313 |
0.01604 |
— |
— |
-D3MZERO |
Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| B2PLYP-D3MBJ |
B2PLYP Double Hybrid Exchange-Correlation Functional |
0.64000 |
0.67282 |
— |
— |
0.48643 |
3.65647 |
-D3MBJ |
Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| B3LYP-CHG |
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) |
1.00000 |
— |
— |
6.00000 |
— |
— |
-CHG |
Chai and Head-Gordon Dispersion Correction |
| B3LYP-D |
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) |
1.05000 |
— |
— |
20.00000 |
— |
— |
-D2 |
Grimme’s -D2 Dispersion Correction |
| B3LYP-D1 |
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) |
1.05000 |
— |
— |
23.00000 |
— |
— |
-D1 |
Grimme’s -D1 Dispersion Correction |
| B3LYP-D3 |
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) |
1.00000 |
1.70300 |
1.26100 |
14.00000 |
— |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| B3LYP-D3BJ |
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) |
1.00000 |
1.98890 |
— |
— |
0.39810 |
4.42110 |
-D3BJ |
Grimme’s -D3 (BJ-damping) Dispersion Correction |
| B3LYP-D3M |
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) |
1.00000 |
1.53298 |
1.33815 |
0.01399 |
— |
— |
-D3MZERO |
Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| B3LYP-D3MBJ |
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) |
1.00000 |
1.46668 |
— |
— |
0.27867 |
4.60631 |
-D3MBJ |
Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| B3LYP5-D |
B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) |
1.05000 |
— |
— |
20.00000 |
— |
— |
-D2 |
Grimme’s -D2 Dispersion Correction |
| B3LYP5-D3 |
B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) |
1.00000 |
1.70300 |
1.26100 |
14.00000 |
— |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| B3LYP5-D3BJ |
B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) |
1.00000 |
1.98890 |
— |
— |
0.39810 |
4.42110 |
-D3BJ |
Grimme’s -D3 (BJ-damping) Dispersion Correction |
| B3LYP5-D3M |
B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) |
1.00000 |
1.53298 |
1.33815 |
0.01399 |
— |
— |
-D3MZERO |
Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| B3LYP5-D3MBJ |
B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) |
1.00000 |
1.46668 |
— |
— |
0.27867 |
4.60631 |
-D3MBJ |
Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| B97-D |
B97-D Pure-GGA Exchange-Correlation Functional |
1.25000 |
— |
— |
20.00000 |
— |
— |
-D2 |
Grimme’s -D2 Dispersion Correction |
| B97-D3 |
B97-D Pure-GGA Exchange-Correlation Functional |
1.00000 |
0.90900 |
0.89200 |
14.00000 |
— |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| B97-D3BJ |
B97-D Pure-GGA Exchange-Correlation Functional |
1.00000 |
2.26090 |
— |
— |
0.55450 |
3.22970 |
-D3BJ |
Grimme’s -D3 (BJ-damping) Dispersion Correction |
| B97-D3M |
B97-D Pure-GGA Exchange-Correlation Functional |
1.00000 |
1.02008 |
1.15181 |
0.03596 |
— |
— |
-D3MZERO |
Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| B97-D3MBJ |
B97-D Pure-GGA Exchange-Correlation Functional |
1.00000 |
1.20699 |
— |
— |
0.24018 |
3.86443 |
-D3MBJ |
Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| BLYP-D |
BLYP GGA Exchange-Correlation Functional |
1.20000 |
— |
— |
20.00000 |
— |
— |
-D2 |
Grimme’s -D2 Dispersion Correction |
| BLYP-D1 |
B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) |
1.20000 |
— |
— |
23.00000 |
— |
— |
-D1 |
Grimme’s -D1 Dispersion Correction |
| BLYP-D3 |
BLYP GGA Exchange-Correlation Functional |
1.00000 |
1.68200 |
1.09400 |
14.00000 |
— |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| BLYP-D3BJ |
BLYP GGA Exchange-Correlation Functional |
1.00000 |
2.69960 |
— |
— |
0.42980 |
4.23590 |
-D3BJ |
Grimme’s -D3 (BJ-damping) Dispersion Correction |
| BLYP-D3M |
BLYP GGA Exchange-Correlation Functional |
1.00000 |
1.84169 |
1.27964 |
0.01437 |
— |
— |
-D3MZERO |
Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| BLYP-D3MBJ |
BLYP GGA Exchange-Correlation Functional |
1.00000 |
1.87501 |
— |
— |
0.44849 |
3.61068 |
-D3MBJ |
Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| BP86-D |
BP86 GGA Exchange-Correlation Functional |
1.05000 |
— |
— |
20.00000 |
— |
— |
-D2 |
Grimme’s -D2 Dispersion Correction |
| BP86-D1 |
BP86 GGA Exchange-Correlation Functional |
1.05000 |
— |
— |
23.00000 |
— |
— |
-D1 |
Grimme’s -D1 Dispersion Correction |
| BP86-D3 |
BP86 GGA Exchange-Correlation Functional |
1.00000 |
1.68300 |
1.13900 |
14.00000 |
— |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| BP86-D3BJ |
BP86 GGA Exchange-Correlation Functional |
1.00000 |
3.28220 |
— |
— |
0.39460 |
4.85160 |
-D3BJ |
Grimme’s -D3 (BJ-damping) Dispersion Correction |
| BP86-D3M |
BP86 GGA Exchange-Correlation Functional |
1.00000 |
1.94517 |
1.23346 |
— |
— |
— |
-D3MZERO |
Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| BP86-D3MBJ |
BP86 GGA Exchange-Correlation Functional |
1.00000 |
3.14028 |
— |
— |
0.82185 |
2.72815 |
-D3MBJ |
Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| HCTH120-D3 |
HCTH120 Pure-GGA Exchange-Correlation Functional |
1.00000 |
1.20600 |
1.22100 |
14.00000 |
— |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| HCTH120-D3BJ |
HCTH120 Pure-GGA Exchange-Correlation Functional |
1.00000 |
1.08210 |
— |
— |
0.35630 |
4.33590 |
-D3BJ |
Grimme’s -D3 (BJ-damping) Dispersion Correction |
| HF+D |
|
1.00000 |
— |
— |
20.00000 |
— |
— |
-DAS2010 |
Podeszwa and Szalewicz Dispersion Correction |
| M05-2X-D3 |
Heavily Parameterized Hybrid Meta-GGA XC Functional |
1.00000 |
— |
1.41700 |
14.00000 |
— |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| M05-D3 |
Heavily Parameterized Hybrid Meta-GGA XC Functional |
1.00000 |
0.59500 |
1.37300 |
14.00000 |
— |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| PBE-D |
PBE GGA Exchange-Correlation Functional |
0.75000 |
— |
— |
20.00000 |
— |
— |
-D2 |
Grimme’s -D2 Dispersion Correction |
| PBE-D1 |
PBE GGA Exchange-Correlation Functional |
0.75000 |
0.90000 |
0.00420 |
23.00000 |
0.80400 |
0.21951 |
-D1 |
Grimme’s -D1 Dispersion Correction |
| PBE-D3 |
PBE GGA Exchange-Correlation Functional |
1.00000 |
0.72200 |
1.21700 |
14.00000 |
— |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| PBE-D3BJ |
PBE GGA Exchange-Correlation Functional |
1.00000 |
0.78750 |
— |
— |
0.42890 |
4.44070 |
-D3BJ |
Grimme’s -D3 (BJ-damping) Dispersion Correction |
| PBE-D3M |
PBE GGA Exchange-Correlation Functional |
1.00000 |
— |
2.34022 |
0.12943 |
— |
— |
-D3MZERO |
Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| PBE-D3MBJ |
PBE GGA Exchange-Correlation Functional |
1.00000 |
0.35894 |
— |
— |
0.01209 |
5.93895 |
-D3MBJ |
Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| PBE0-D |
PBE0 Hybrid GGA Exchange-Correlation Functional |
0.60000 |
— |
— |
20.00000 |
— |
— |
-D2 |
Grimme’s -D2 Dispersion Correction |
| PBE0-D3 |
PBE0 Hybrid GGA Exchange-Correlation Functional |
1.00000 |
0.92800 |
1.28700 |
14.00000 |
— |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| PBE0-D3BJ |
PBE0 Hybrid GGA Exchange-Correlation Functional |
1.00000 |
1.21770 |
— |
— |
0.41450 |
4.85930 |
-D3BJ |
Grimme’s -D3 (BJ-damping) Dispersion Correction |
| PBE0-D3M |
PBE0 Hybrid GGA Exchange-Correlation Functional |
1.00000 |
0.00008 |
2.07795 |
0.11675 |
— |
— |
-D3MZERO |
Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| PBE0-D3MBJ |
PBE0 Hybrid GGA Exchange-Correlation Functional |
1.00000 |
0.52882 |
— |
— |
0.00791 |
6.16233 |
-D3MBJ |
Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| WPBE-D3 |
PBE SR-XC Functional (HJS Model) |
1.00000 |
1.27900 |
1.35500 |
14.00000 |
— |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| WPBE-D3M |
PBE SR-XC Functional (HJS Model) |
1.00000 |
1.28062 |
1.36636 |
0.00316 |
— |
— |
-D3MZERO |
Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| dlDF+D |
Dispersionless Hybrid Meta-GGA XC Functional |
1.00000 |
— |
— |
— |
— |
— |
-DAS2010 |
Podeszwa and Szalewicz Dispersion Correction |
| dlDF+D09 |
Dispersionless Hybrid Meta-GGA XC Functional |
1.00000 |
— |
— |
— |
— |
— |
-DAS2009 |
Podeszwa and Szalewicz Dispersion Correction |
| wB97X-D |
Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion |
1.00000 |
— |
— |
6.00000 |
— |
— |
-CHG |
Chai and Head-Gordon Dispersion Correction |
| wPBE-D3BJ |
PBE SR-XC Functional (HJS Model) |
1.00000 |
1.85410 |
— |
— |
0.39190 |
5.08970 |
-D3BJ |
Grimme’s -D3 (BJ-damping) Dispersion Correction |
| wPBE-D3MBJ |
PBE SR-XC Functional (HJS Model) |
1.00000 |
0.90656 |
— |
— |
0.56376 |
3.59368 |
-D3MBJ |
Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
