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

Sektionen

Grimme

Kirchner

Bredow

Neese