List of functionals and coefficients for BJ-damping

This page contains a list of functionals, their coefficients and statistical data on the fit set. Note that for some functionals, there is no statistical data avaliable (yet).

Get the geometries and reference energies of the fit set

Functionals and coefficients

Functional s6 a1 s8 a2
B1B95 1.000 0.2092 1.4507 5.5545
B2GPPLYP 0.560 0.0000 0.2597 6.3332
B3PW91 1.000 0.4312 2.8524 4.4693
BHLYP 1.000 0.2793 1.0354 4.9615
BMK 1.000 0.1940 2.0860 5.9197
BOP 1.000 0.4870 3.295 3.5043
BPBE 1.000 0.4567 4.0728 4.3908
CAMB3LYP 1.000 0.3708 2.0674 5.4743
LCωPBE 1.000 0.3919 1.8541 5.0897
MPW1B95 1.000 0.1955 1.0508 6.4177
MPWB1K 1.000 0.1474 0.9499 6.6223
mPWLYP 1.000 0.4831 2.0077 4.5323
OLYP 1.000 0.5299 2.6205 2.8065
OPBE 1.000 0.5512 3.3816 2.9444
oTPSS 1.000 0.4634 2.7495 4.3153
PBE38 1.000 0.3995 1.4623 5.1405
PBEsol 1.000 0.4466 2.9491 6.1742
PTPSS 0.750 0.000 0.2804 6.5745
PWB6K 1.000 0.1805 0.9383 7.7627
revSSB 1.000 0.4720 0.4389 4.0986
SSB 1.000 -0.0952 -0.1744 5.2170
TPSSh 1.000 0.4529 2.2382 4.6550
HCTH120 1.000 0.3563 1.0821 4.3359
No statistical data available:
Functional s6 a1 s8 a2
B2PLYP 0.640 0.3065 0.9147 5.0570
B3LYP 1.000 0.3981 1.9889 4.4211
B97D 1.000 0.5545 2.2609 3.2297
BLYP 1.000 0.4298 2.6996 4.2359
BP86 1.000 0.3946 3.2822 4.8516
DSDBLYP 0.500 0.000 0.2130 6.0519
PBE0 1.000 0.4145 1.2177 4.8593
PBE 1.000 0.4289 0.7875 4.4407
PW6B95 1.000 0.2076 0.7257 6.3750
PWPB95 0.820 0.0000 0.2904 7.3141
revPBE0 1.000 0.4679 1.7588 3.7619
revPBE38 1.000 0.4309 1.4760 3.9446
revPBE 1.000 0.5238 2.3550 3.5016
rPW86PBE 1.000 0.4613 1.3845 4.5062
TPSS0 1.000 0.3768 1.2576 4.5865
TPSS 1.000 0.4535 1.9435 4.4752

Statistical data

All energy values are kcal/mol.

 

B1B95

Subset MD MAD RMSD
aconf -0.33 0.33 0.39
adim 0.00 0.19 0.22
cconf 0.77 0.77 0.86
pconf 0.87 1.02 1.18
rg6 -0.08 0.17 0.20
s22 -0.07 0.62 0.80
s22+ -0.14 0.28 0.38
sconf -0.16 0.30 0.50
total -0.09 0.55 0.99

 

 

B2GPPLYP

Subset MD MAD RMSD
aconf 0.06 0.06 0.08
adim -0.29 0.29 0.31
cconf 0.05 0.06 0.07
pconf -0.16 0.18 0.22
rg6 -0.02 0.05 0.06
s22 0.28 0.31 0.38
s22+ 0.15 0.19 0.25
sconf -0.24 0.28 0.30
total 0.02 0.22 0.34

 

 

B3PW91

Subset MD MAD RMSD
aconf -0.10 0.11 0.13
adim -0.25 0.25 0.25
cconf 0.76 0.76 0.94
pconf -0.63 0.89 1.03
rg6 -0.07 0.12 0.14
s22 0.34 0.47 0.57
s22+ 0.12 0.20 0.26
sconf -0.18 0.36 0.61
total -0.02 0.43 0.79

 
 

 

BHLYP

Subset MD MAD RMSD
aconf 0.15 0.15 0.17
adim -0.01 0.05 0.07
cconf -0.20 0.21 0.24
pconf -0.15 0.19 0.26
rg6 0.00 0.02 0.02
s22 0.32 0.52 0.74
s22+ 0.26 0.39 0.58
sconf -0.61 0.71 0.77
total 0.04 0.36 0.52

 

 

BMK

Subset MD MAD RMSD
aconf -0.44 0.44 0.51
adim 0.21 0.60 0.72
cconf 0.15 0.19 0.22
pconf 2.14 2.14 2.30
rg6 -0.19 0.42 0.48
s22 0.62 0.81 1.33
s22+ -0.16 0.50 0.63
sconf -0.26 0.35 0.49
total -0.14 0.94 2.12

 

 

BOP

Subset MD MAD RMSD
aconf -0.26 0.26 0.32
adim 0.06 0.17 0.19
cconf 0.51 0.58 0.73
pconf -0.45 0.87 0.95
rg6 -0.09 0.14 0.17
s22 0.06 0.63 0.81
s22+ 0.00 0.24 0.33
sconf -0.27 0.55 0.89
total -0.15 0.52 0.94

 
 

 

BPBE

Subset MD MAD RMSD
aconf -0.23 0.23 0.28
adim -0.30 0.30 0.32
cconf 1.08 1.09 1.35
pconf -0.79 1.28 1.44
rg6 -0.11 0.18 0.21
s22 0.26 0.60 0.82
s22+ 0.07 0.32 0.42
sconf 0.04 0.74 1.13
total -0.07 0.67 1.20

 

 

CAMB3LYP

Subset MD MAD RMSD
aconf 0.17 0.17 0.19
adim -0.02 0.05 0.07
cconf 0.12 0.21 0.24
pconf -0.72 0.72 0.79
rg6 0.00 0.02 0.03
s22 0.24 0.47 0.69
s22+ 0.32 0.36 0.52
sconf -0.30 0.31 0.37
total 0.08 0.34 0.48

 

 

LCωPBE

Subset MD MAD RMSD
aconf -0.04 0.06 0.07
adim -0.03 0.04 0.05
cconf 0.64 0.64 0.75
pconf -0.37 0.49 0.63
rg6 -0.03 0.05 0.05
s22 0.10 0.33 0.39
s22+ 0.17 0.23 0.28
sconf -0.29 0.31 0.37
total 0.03 0.30 0.44

 
 

 

MPW1B95

Subset MD MAD RMSD
aconf -0.14 0.15 0.18
adim 0.10 0.14 0.16
cconf 0.60 0.60 0.70
pconf 0.36 0.57 0.65
rg6 -0.02 0.05 0.06
s22 -0.16 0.31 0.44
s22+ 0.03 0.20 0.25
sconf -0.21 0.28 0.35
total 0.01 0.30 0.44

 

 

MPWB1K

Subset MD MAD RMSD
aconf -0.15 0.16 0.20
adim 0.27 0.27 0.33
cconf 0.54 0.54 0.60
pconf 0.75 0.81 0.97
rg6 0.02 0.08 0.09
s22 0.12 0.34 0.44
s22+ 0.13 0.22 0.27
sconf -0.28 0.35 0.39
total 0.13 0.36 0.51

 

 

mPWLYP

Subset MD MAD RMSD
aconf 0.19 0.19 0.26
adim 0.14 0.20 0.21
cconf 0.06 0.44 0.48
pconf -1.51 1.51 1.60
rg6 0.06 0.13 0.16
s22 -0.12 0.40 0.59
s22+ 0.38 0.41 0.49
sconf -0.35 0.42 0.61
total 0.07 0.56 0.89

 
 

 

OLYP

Subset MD MAD RMSD
aconf 0.02 0.04 0.06
adim 0.04 0.10 0.11
cconf 0.89 0.93 1.15
pconf -1.64 1.64 1.76
rg6 0.04 0.09 0.11
s22 -0.17 0.45 0.59
s22+ 0.07 0.34 0.42
sconf -0.20 0.45 0.56
total -0.01 0.51 0.80

 

 

OPBE

Subset MD MAD RMSD
aconf -0.07 0.09 0.11
adim -0.12 0.12 0.14
cconf 1.58 1.59 1.91
pconf -1.72 1.72 2.06
rg6 -0.02 0.05 0.06
s22 -0.08 0.72 0.90
s22+ 0.03 0.54 0.70
sconf -0.07 0.55 0.67
total -0.03 0.67 0.99

 

 

oTPSS

Subset MD MAD RMSD
aconf -0.05 0.08 0.10
adim -0.22 0.22 0.30
cconf 1.05 1.06 1.33
pconf -1.56 1.56 1.76
rg6 0.01 0.04 0.06
s22 -0.08 0.31 0.42
s22+ 0.26 0.33 0.40
sconf 0.01 0.52 0.78
total 0.06 0.49 0.77

 
 

 

PBE38

Subset MD MAD RMSD
aconf 0.12 0.12 0.14
adim -0.04 0.06 0.09
cconf 0.53 0.53 0.66
pconf -0.92 0.92 1.00
rg6 0.00 0.02 0.03
s22 0.34 0.50 0.69
s22+ 0.30 0.36 0.45
sconf -0.32 0.36 0.41
total 0.10 0.38 0.52

 

 

PBEsol

Subset MD MAD RMSD
aconf -0.05 0.08 0.11
adim -0.01 0.03 0.04
cconf 1.53 1.53 1.88
pconf -2.19 2.19 2.59
rg6 0.00 0.03 0.03
s22 0.67 0.92 1.35
s22+ 0.34 0.44 0.68
sconf 0.72 1.50 1.70
total 0.25 0.79 1.26

 

 

PTPSS

Subset MD MAD RMSD
aconf -0.20 0.20 0.23
adim -0.17 0.17 0.17
cconf 0.26 0.26 0.30
pconf 0.23 0.32 0.39
rg6 -0.04 0.09 0.10
s22 0.16 0.25 0.33
s22+ 0.00 0.15 0.20
sconf -0.09 0.16 0.30
total -0.04 0.26 0.48

 
 

 

PWB6K

Subset MD MAD RMSD
aconf 0.03 0.05 0.07
adim 0.20 0.20 0.22
cconf 0.27 0.27 0.32
pconf 0.25 0.39 0.52
rg6 0.03 0.05 0.06
s22 -0.12 0.41 0.51
s22+ 0.14 0.27 0.34
sconf -0.42 0.56 0.63
total 0.07 0.33 0.47

 

 

revSSB

Subset MD MAD RMSD
aconf 0.17 0.17 0.20
adim 0.51 0.51 0.52
cconf 0.55 0.70 0.84
pconf -1.49 1.49 1.54
rg6 0.04 0.10 0.11
s22 0.09 0.48 0.61
s22+ 0.23 0.32 0.39
sconf -0.34 0.47 0.60
total 0.07 0.53 0.75

 

 

SSB

Subset MD MAD RMSD
aconf 0.13 0.13 0.17
adim 0.63 0.63 0.64
cconf 0.43 0.57 0.69
pconf -1.26 1.26 1.29
rg6 0.05 0.11 0.12
s22 0.00 0.45 0.56
s22+ 0.17 0.31 0.37
sconf -0.41 0.56 0.73
total 0.05 0.51 0.76

 
 

 

TPSSh

Subset MD MAD RMSD
aconf -0.09 0.10 0.11
adim -0.59 0.59 0.68
cconf 0.96 0.96 1.13
pconf -1.39 1.39 1.54
rg6 0.04 0.04 0.05
s22 0.00 0.45 0.61
s22+ -0.03 0.29 0.42
sconf 0.12 0.69 0.94
total -0.04 0.49 0.73

 

 

HCTH120

Subset MD MAD RMSD
S66 0.09 0.29 0.39