List of functionals and coefficients for zero-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 sr,6 s8
B1B95 1.0 1.613 1.868
B2GPPLYP 0.56 1.586 0.760
B3LYP 1.0 1.261 1.703
B97-D 1.0 0.892 0.909
BHLYP 1.0 1.370 1.442
BLYP 1.0 1.094 1.682
BP86 1.0 1.139 1.683
BPBE 1.0 1.087 2.033
mPWLYP 1.0 1.239 1.098
PBE 1.0 1.217 0.722
PBE0 1.0 1.287 0.928
PW6B95 1.0 1.532 0.862
PWB6K 1.0 1.660 0.550
revPBE 1.0 0.923 1.010
TPSS 1.0 1.166 1.105
TPSS0 1.0 1.252 1.242
TPSSh 1.0 1.223 1.219
BOP 1.0 0.929 1.975
MPW1B95 1.0 1.605 1.118
MPWB1K 1.0 1.671 1.061
OLYP 1.0 0.806 1.764
OPBE 1.0 0.837 2.055
oTPSS 1.0 1.128 1.494
PBE38 1.0 1.333 0.998
PBEsol 1.0 1.345 0.612
REVSSB 1.0 1.221 0.560
SSB 1.0 1.215 0.663
Functional s6 sr,6 s8
B3PW91 1.0 1.176 1.775
BMK 1.0 1.931 2.168
CAMB3LYP 1.0 1.378 1.217
LCωPBE 1.0 1.355 1.279
M052X 1.0 1.417 0.00
M05 1.0 1.373 0.595
M062X 1.0 1.619 0.00
M06HF 1.0 1.446 0.00
M06L 1.0 1.581 0.00
M06 1.0 1.325 0.00
HCTH120 1.0 1.221 1.206
No statistical data available:
Functional s6 sr,6 s8
B2PLYP 0.64 1.427 1.022
DSDBLYP 0.50 1.569 0.705
PTPSS 0.75 1.541 0.879
PWPB95 0.82 1.557 0.705
revPBE0 1.0 0.949 0.792
revPBE38 1.0 1.021 0.862
rPW86PBE 1.0 1.224 0.901

Statistical data

All energy values are kcal/mol.

 

B1B95

Subset MD MAD RMSD
aconf -0.28 0.28 0.35
adim 0.33 0.41 0.50
cconf 0.58 0.58 0.64
pconf 1.21 1.24 1.47
rg6 -0.06 0.18 0.20
s22 0.04 0.41 0.55
s22+ -0.28 0.34 0.43
sconf -0.07 0.36 0.63
total -0.07 0.56 0.97

 

 

B2GPPLYP

Subset MD MAD RMSD
aconf 0.10 0.10 0.12
adim -0.15 0.15 0.15
cconf -0.06 0.08 0.09
pconf -0.07 0.11 0.18
rg6 -0.01 0.05 0.06
s22 0.28 0.30 0.38
s22+ 0.10 0.22 0.31
sconf -0.21 0.23 0.25
total 0.02 0.21 0.34

 

 

BHLYP

Subset MD MAD RMSD
aconf 0.25 0.25 0.27
adim 0.25 0.25 0.27
cconf -0.46 0.47 0.54
pconf 0.08 0.34 0.40
rg6 0.01 0.04 0.05
s22 0.30 0.69 0.90
s22+ 0.28 0.49 0.69
sconf -0.61 0.72 0.78
total 0.07 0.49 0.64

 

 

BPBE

Subset MD MAD RMSD
aconf -0.09 0.12 0.16
adim 0.49 0.50 0.63
cconf 0.78 0.87 1.07
pconf -0.17 0.92 1.05
rg6 -0.07 0.21 0.23
s22 0.38 0.49 0.64
s22+ 0.01 0.21 0.26
sconf -0.04 0.75 1.20
total 0.00 0.58 1.09

 

 

mPWLYP

Subset MD MAD RMSD
aconf 0.28 0.28 0.33
adim 0.35 0.35 0.37
cconf -0.10 0.45 0.48
pconf -1.29 1.29 1.37
rg6 0.09 0.10 0.14
s22 -0.20 0.58 0.82
s22+ 0.35 0.45 0.56
sconf -0.39 0.44 0.62
total 0.08 0.57 0.90

 

 

PWB6K

Subset MD MAD RMSD
aconf -0.03 0.06 0.09
adim 0.46 0.46 0.48
cconf 0.27 0.27 0.31
pconf 0.48 0.53 0.70
rg6 0.02 0.06 0.08
s22 0.02 0.46 0.55
s22+ 0.08 0.36 0.45
sconf -0.37 0.45 0.50
total -1.22 1.46 2.28

 

 

TPSSh

Subset MD MAD RMSD
aconf 0.04 0.05 0.08
adim 0.22 0.22 0.24
cconf 0.59 0.68 0.83
pconf -0.93 0.93 1.05
rg6 0.02 0.04 0.05
s22 0.13 0.42 0.55
s22+ 0.27 0.34 0.41
sconf -0.08 0.47 0.79
total 0.11 0.41 0.60

 

 

PBE

Subset MD MAD RMSD
aconf 0.11 0.11 0.16
adim 0.59 0.59 0.61
cconf 0.68 0.84 1.01
pconf -1.51 1.51 1.64
rg6 0.04 0.04 0.07
s22 0.07 0.62 0.83
s22+ 0.38 0.43 0.51
sconf -0.07 0.44 0.70
total --- 0.56

 

 

revPBE

Subset MD MAD RMSD
aconf 0.01 0.08 0.10
adim 0.55 0.55 0.58
cconf 0.32 0.50 0.62
pconf -0.80 0.81 0.96
rg6 0.04 0.04 0.06
s22 -0.20 0.45 0.59
s22+ 0.05 0.25 0.33
sconf -0.30 0.49 0.68
total --- 0.37

 

 

TPSS

Subset MD MAD RMSD
aconf 0.01 0.06 0.09
adim 0.42 0.42 0.44
cconf 0.69 0.82 0.99
pconf -1.08 1.10 1.26
rg6 0.03 0.04 0.05
s22 0.06 0.46 0.65
s22+ 0.29 0.33 0.40
sconf 0.00 0.68 1.07
total --- 0.48

 

 

BP86

Subset MD MAD RMSD
aconf -0.16 0.17 0.22
adim 0.78 0.78 0.93
cconf 0.76 0.83 1.03
pconf -0.25 0.98 1.06
rg6 -0.10 0.19 0.21
s22 0.60 0.62 0.80
s22+ 0.17 0.29 0.40
sconf 0.10 0.93 1.34
total --- 0.65

 

 

BLYP

Subset MD MAD RMSD
aconf 0.08 0.12 0.16
adim 0.84 0.84 0.92
cconf -0.03 0.43 0.49
pconf -0.15 0.52 0.55
rg6 -0.03 0.07 0.08
s22 0.14 0.23 0.33
s22+ 0.22 0.28 0.39
sconf -0.41 0.56 0.85
total --- 0.38

 

 

B97-D

Subset MD MAD RMSD
aconf 0.02 0.08 0.10
adim 0.39 0.39 0.41
cconf 0.04 0.35 0.43
pconf -0.94 0.94 1.03
rg6 0.04 0.07 0.09
s22 -0.23 0.43 0.60
s22+ 0.03 0.24 0.32
sconf -0.37 0.48 0.65
total --- 0.37

 

 

PBE0

Subset MD MAD RMSD
aconf 0.12 0.12 0.14
adim 0.38 0.38 0.39
cconf 0.49 0.55 0.67
pconf -0.94 0.94 1.02
rg6 0.02 0.03 0.04
s22 0.26 0.70 0.88
s22+ 0.36 0.44 0.53
sconf -0.22 0.25 0.36
total --- 0.45

 

 

TPSS0

Subset MD MAD RMSD
aconf 0.07 0.07 0.09
adim 0.20 0.20 0.21
cconf 0.46 0.51 0.62
pconf -0.61 0.63 0.71
rg6 0.01 0.05 0.05
s22 0.20 0.56 0.75
s22+ 0.30 0.37 0.45
sconf -0.21 0.29 0.48
total --- 0.39

 

 

B3LYP

Subset MD MAD RMSD
aconf 0.15 0.15 0.18
adim 0.42 0.42 0.47
cconf -0.13 0.24 0.31
pconf -0.25 0.34 0.39
rg6 0.00 0.07 0.09
s22 0.15 0.46 0.61
s22+ 0.27 0.35 0.48
sconf -0.45 0.45 0.56
total --- 0.37

 

 

PW6B95

Subset MD MAD RMSD
aconf -0.13 0.14 0.18
adim 0.77 0.77 0.92
cconf 0.30 0.31 0.37
pconf 0.36 0.50 0.59
rg6 0.01 0.03 0.05
s22 -0.23 0.42 0.53
s22+ 0.01 0.23 0.30
sconf -0.27 0.31 0.39
total --- 0.32

 

 

SSB

Subset MD MAD RMSD
aconf 0.35 0.35 0.40
adim 0.71 0.71 0.72
cconf 0.03 0.46 0.52
pconf -1.12 1.12 1.17
rg6 0.09 0.09 0.11
s22 -0.40 0.62 0.84
s22+ 0.26 0.36 0.41
sconf -0.77 1.08 1.25
total 0.01 0.64 0.87

 

B3PW91

Subset MD MAD RMSD
aconf 0.02 0.04 0.06
adim 0.40 0.41 0.50
cconf 0.50 0.57 0.69
pconf -0.13 0.59 0.69
rg6 -0.05 0.15 0.16
s22 0.41 0.45 0.55
s22+ 0.17 0.24 0.33
sconf -0.27 0.40 0.65
total 0.05 0.42 0.76

 

 

BMK

Subset MD MAD RMSD
aconf -0.47 0.47 0.56
adim 0.58 0.83 1.04
cconf 0.02 0.26 0.31
pconf 2.71 2.71 2.87
rg6 -0.19 0.40 0.45
s22 0.90 0.98 1.45
s22+ -0.40 0.80 1.00
sconf -0.09 0.49 0.78
total -0.13 1.18 2.17

 

 

CAMB3LYP

Subset MD MAD RMSD
aconf 0.15 0.15 0.16
adim 0.28 0.28 0.30
cconf 0.01 0.14 0.19
pconf -0.44 0.44 0.51
rg6 0.01 0.03 0.03
s22 0.33 0.67 0.88
s22+ 0.27 0.47 0.67
sconf -0.21 0.23 0.34
total 0.12 0.37 0.55

 

 

LCωPBE

Subset MD MAD RMSD
aconf -0.01 0.05 0.07
adim 0.19 0.19 0.23
cconf 0.48 0.49 0.58
pconf -0.15 0.37 0.49
rg6 -0.01 0.07 0.09
s22 0.10 0.28 0.37
s22+ 0.12 0.24 0.32
sconf -0.23 0.24 0.30
total 0.04 0.28 0.43

 

 

M052X

Subset MD MAD RMSD
aconf 0.00 0.05 0.06
adim 0.40 0.40 0.42
cconf -0.05 0.10 0.12
pconf -0.12 0.26 0.31
rg6 -0.24 0.25 0.30
s22 0.12 0.35 0.46
s22+ 0.31 0.36 0.46
sconf -0.12 0.20 0.25
total -0.03 0.42 0.93

 

 

M05

Subset MD MAD RMSD
aconf 0.38 0.38 0.41
adim 0.78 0.78 0.81
cconf -0.33 0.34 0.41
pconf -0.54 0.60 0.77
rg6 0.06 0.06 0.09
s22 -0.27 0.52 0.73
s22+ 0.29 0.34 0.41
sconf -0.96 1.35 1.47
total 0.01 0.59 0.83

 

 

M062X

Subset MD MAD RMSD
aconf -0.24 0.24 0.28
adim 0.29 0.30 0.40
cconf -0.18 0.22 0.28
pconf 1.05 1.05 1.20
rg6 -0.26 0.30 0.33
s22 0.12 0.34 0.47
s22+ -0.11 0.27 0.36
sconf -0.35 0.35 0.42
total -0.20 0.54 1.14

 

 

M06HF

Subset MD MAD RMSD
aconf 0.19 0.38 0.39
adim -0.60 0.77 1.18
cconf 0.24 0.26 0.29
pconf -0.84 1.00 1.32
rg6 -0.38 0.40 0.47
s22 0.65 0.82 1.09
s22+ 0.23 0.42 0.52
sconf -0.35 0.39 0.52
total -0.16 0.76 1.54

 

 

M06L

Subset MD MAD RMSD
aconf -0.48 0.48 0.54
adim 1.03 1.03 1.20
cconf 0.38 0.38 0.45
pconf 1.11 1.17 1.27
rg6 -0.43 0.43 0.48
s22 -0.39 0.44 0.51
s22+ -0.25 0.33 0.42
sconf -0.34 0.40 0.60
total -0.37 0.75 1.74

 

 

M06

Subset MD MAD RMSD
aconf -0.49 0.49 0.55
adim 1.95 1.95 2.28
cconf -0.05 0.13 0.15
pconf 1.01 1.08 1.18
rg6 -0.36 0.36 0.39
s22 -0.05 0.24 0.32
s22+ 0.12 0.25 0.31
sconf -0.52 0.55 0.68
total -0.19 0.69 1.53

 

 

BOP

Subset MD MAD RMSD
aconf -0.04 0.11 0.14
adim 0.49 0.50 0.62
cconf -0.15 0.36 0.50
pconf 0.16 0.55 0.62
rg6 -0.04 0.19 0.22
s22 -0.13 0.53 0.68
s22+ -0.15 0.25 0.31
sconf -0.47 0.58 0.85
total -0.19 0.49 0.93

 

 

MPW1B95

Subset MD MAD RMSD
aconf -0.17 0.18 0.23
adim 0.41 0.41 0.48
cconf 0.54 0.54 0.61
pconf 0.65 0.73 0.89
rg6 -0.01 0.05 0.06
s22 0.00 0.30 0.38
s22+ -0.08 0.27 0.36
sconf -0.11 0.22 0.42
total 0.03 0.34 0.48

 

 

MPWB1K

Subset MD MAD RMSD
aconf -0.16 0.16 0.22
adim 0.39 0.39 0.46
cconf 0.48 0.48 0.52
pconf 0.91 0.94 1.12
rg6 -0.02 0.05 0.06
s22 0.14 0.32 0.44
s22+ -0.07 0.31 0.42
sconf -0.19 0.23 0.33
total 0.05 0.37 0.53

 

 

OLYP

Subset MD MAD RMSD
aconf 0.11 0.11 0.14
adim 0.02 0.08 0.09
cconf 0.25 0.41 0.54
pconf -1.31 1.31 1.37
rg6 0.11 0.11 0.12
s22 -0.54 0.71 0.93
s22+ -0.07 0.32 0.44
sconf -0.16 0.45 0.55
total -0.10 0.48 0.74

 

 

OPBE

Subset MD MAD RMSD
aconf 0.08 0.08 0.10
adim -0.31 0.31 0.33
cconf 0.88 0.90 1.15
pconf -1.43 1.43 1.62
rg6 0.09 0.14 0.18
s22 -0.61 0.83 1.08
s22+ -0.26 0.45 0.63
sconf -0.11 0.51 0.63
total -0.18 0.61 0.91

 

 

oTPSS

Subset MD MAD RMSD
aconf 0.09 0.09 0.11
adim 0.40 0.40 0.41
cconf 0.80 0.90 1.10
pconf -1.10 1.12 1.27
rg6 0.03 0.04 0.06
s22 -0.05 0.31 0.40
s22+ 0.28 0.33 0.39
sconf -0.11 0.50 0.78
total 0.12 0.45 0.67

 

 

PBE38

Subset MD MAD RMSD
aconf 0.14 0.14 0.16
adim 0.20 0.20 0.20
cconf 0.40 0.43 0.52
pconf -0.71 0.71 0.79
rg6 0.01 0.04 0.04
s22 0.35 0.63 0.80
s22+ 0.31 0.44 0.55
sconf -0.28 0.29 0.34
total 0.13 0.41 0.54

 

 

PBEsol

Subset MD MAD RMSD
aconf -0.12 0.14 0.17
adim 0.32 0.32 0.34
cconf 1.49 1.49 1.82
pconf -1.90 1.90 2.31
rg6 -0.01 0.04 0.04
s22 0.80 1.01 1.45
s22+ 0.35 0.53 0.78
sconf 0.77 1.64 1.86
total 0.29 0.85 1.28

 

 

REVSSB

Subset MD MAD RMSD
aconf 0.29 0.29 0.33
adim 0.67 0.67 0.69
cconf 0.37 0.62 0.73
pconf -1.35 1.35 1.38
rg6 0.05 0.07 0.09
s22 -0.06 0.49 0.68
s22+ 0.32 0.38 0.44
sconf -0.47 0.61 0.78
total 0.09 0.57 0.77

 

HCTH120

Subset MD MAD RMSD
S66 0.07 0.34 0.47

 

 

 

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