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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C2H2F2 | 1630779 | Ethene, 1,2-difluoro-, (Z)- | ![]() |
|
b | C2H2F2 | 1630780 | Ethene, 1,2-difluoro-, (E)- | ![]() |
|
c | CH2CF2 | 75387 | Ethene, 1,1-difluoro- | 0.0 | ![]() |
semi-empirical | AM1 | 0.0 c |
---|---|---|
PM3 | 27.7 a 130.3 b 0.0 c |
|
MNDOd | 0.0 c |
|
composite | G1 | 41.8 a 44.2 b 0.0 c |
G2MP2 | 41.4 a 43.9 b 0.0 c |
|
G2 | 42.2 a 44.5 b 0.0 c |
|
G3 | 43.0 a 44.8 b 0.0 c |
|
G3B3 | 41.8 a 44.3 b 0.0 c |
|
G3MP2 | 42.2 a 44.4 b 0.0 c |
|
G4 | 41.4 a 44.5 b 0.0 c |
|
CBS-Q | 43.6 a 149.7 b 0.0 c |
|
molecular mechanics | MM3 | 0.0 c |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 40.9 a 39.0 b 0.0 c |
55.6 a 48.9 b 0.0 c |
55.6 a 48.8 b 0.0 c |
33.7 a 27.6 b 0.0 c |
50.9 a 49.0 b 0.0 c |
50.1 a 48.3 b 0.0 c |
39.7 a 41.3 b 0.0 c |
48.3 a 47.5 b 0.0 c |
47.3 a 46.5 b 0.0 c |
53.5 a 53.5 b 0.0 c |
42.6 a 46.4 b 0.0 c |
41.4 a 43.0 b 0.0 c |
49.3 a 47.7 b 0.0 c |
46.0 a 47.5 b 0.0 c |
38.3 a 41.5 b 0.0 c |
41.9 a 45.6 b 0.0 c |
46.0 a 0.0 c |
42.2 a 46.0 b 0.0 c |
density functional | LSDA | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||
BLYP | 43.9 a 43.8 b 0.0 c |
51.5 a 49.8 b 0.0 c |
51.5 a 49.8 b 0.0 c |
36.6 a 34.3 b 0.0 c |
45.6 a 45.5 b 0.0 c |
45.2 a 45.2 b 0.0 c |
34.2 a 36.0 b 0.0 c |
44.0 a 43.9 b 0.0 c |
43.4 a 43.1 b 0.0 c |
47.6 a 48.6 b 0.0 c |
45.2 a 44.6 b 0.0 c |
40.4 a 41.9 b 0.0 c |
0.0 c |
40.4 a 0.0 c |
|||||
B1B95 | 44.0 a 43.9 b 0.0 c |
55.8 a 52.7 b 0.0 c |
55.8 a 52.7 b 0.0 c |
38.6 a 35.6 b 0.0 c |
39.9 a 39.4 b 0.0 c |
50.7 a 50.3 b 0.0 c |
40.0 a 42.1 b 0.0 c |
48.9 a 48.9 b 0.0 c |
48.3 a 48.2 b 0.0 c |
0.0 c |
50.4 a 49.7 b 0.0 c |
33.4 a 35.1 b 0.0 c |
0.0 c |
41.6 a 0.0 c |
33.4 a 0.0 c |
||||
B3LYP | 43.0 a 42.7 b 0.0 c |
53.7 a 50.7 b 0.0 c |
53.7 a 50.7 b 0.0 c |
36.8 a 33.7 b 0.0 c |
48.0 a 47.5 b 0.0 c |
47.5 a 47.0 b 0.0 c |
36.4 a 38.2 b 0.0 c |
46.0 a 45.7 b 0.0 c |
45.4 a 45.0 b 0.0 c |
50.0 a 50.8 b 0.0 c |
0.0 c |
38.5 a 40.3 b 0.0 c |
47.3 a 46.5 b 0.0 c |
42.7 a 44.2 b 0.0 c |
35.4 a 38.7 b 0.0 c |
-40.0 a 41.4 b 0.0 c |
42.7 a 44.2 b 0.0 c |
||
B3LYPultrafine | 48.0 a 47.5 b 0.0 c |
0.0 c |
0.0 c |
37.9 a 0.0 c |
|||||||||||||||
B3PW91 | 44.2 a 44.2 b 0.0 c |
55.7 a 52.9 b 0.0 c |
55.7 a 52.9 b 0.0 c |
38.5 a 35.6 b 0.0 c |
50.7 a 50.4 b 0.0 c |
50.2 a 49.9 b 0.0 c |
39.5 a 41.7 b 0.0 c |
48.3 a 48.4 b 0.0 c |
47.7 a 47.7 b 0.0 c |
52.1 a 53.3 b 0.0 c |
49.6 a 49.0 b 0.0 c |
45.1 a 47.1 b 0.0 c |
0.0 c |
0.0 c |
45.1 a 0.0 c |
||||
mPW1PW91 | 44.1 a 43.9 b 0.0 c |
51.9 a 48.8 b 0.0 c |
56.4 a 53.3 b 0.0 c |
38.8 a 35.6 b 0.0 c |
47.3 a 46.9 b 0.0 c |
46.8 a 46.5 b 0.0 c |
36.2 a 38.5 b 0.0 c |
45.0 a 45.1 b 0.0 c |
48.4 a 48.4 b 0.0 c |
52.9 a 54.0 b 0.0 c |
46.2 a 45.6 b 0.0 c |
42.1 a 44.1 b 0.0 c |
0.0 c |
42.1 a 0.0 c |
|||||
M06-2X | 55.6 a 50.4 b 0.0 c |
53.4 a 51.6 b 0.0 c |
0.0 c |
0.0 c |
0.0 c |
||||||||||||||
PBEPBE | 46.2 a 46.4 b 0.0 c |
55.3 a 53.8 b 0.0 c |
55.3 a 53.8 b 0.0 c |
40.2 a 38.4 b 0.0 c |
50.2 a 50.5 b 0.0 c |
49.8 a 50.1 b 0.0 c |
39.0 a 41.6 b 0.0 c |
48.3 a 48.8 b 0.0 c |
47.7 a 48.1 b 0.0 c |
51.4 a 53.0 b 0.0 c |
NC NC |
44.8 a 47.1 b 0.0 c |
0.0 c |
0.0 c |
44.8 a 0.0 c |
||||
PBEPBEultrafine | 0.0 c |
||||||||||||||||||
PBE1PBE | 52.4 a 52.1 b 0.0 c |
||||||||||||||||||
HSEh1PBE | 57.0 a 53.9 b 0.0 c |
52.0 a 51.6 b 0.0 c |
40.6 a 42.9 b 0.0 c |
46.5 a 48.5 b 0.0 c |
|||||||||||||||
TPSSh | 47.8 a 47.6 b 0.0 c |
36.4 a 38.6 b 0.0 c |
48.8 a 50.2 b 0.0 c |
41.8 a 43.9 b 0.0 c |
|||||||||||||||
wB97X-D | 56.8 a 53.2 b 0.0 c |
51.4 a 50.6 b 0.0 c |
39.9 a 41.6 b 0.0 c |
48.2 a 47.7 b 0.0 c |
41.7 a 43.5 b 0.0 c |
39.9 a 41.6 b 0.0 c |
45.8 a 47.3 b 0.0 c |
41.5 a 45.0 b 0.0 c |
|||||||||||
B97D3 | 52.4 a 50.8 b 0.0 c |
47.4 a 47.6 b 0.0 c |
36.8 a 39.1 b 0.0 c |
44.8 a 45.1 b 0.0 c |
38.5 a 42.6 b 0.0 c |
38.7 a 41.2 b 0.0 c |
42.4 a 44.6 b 0.0 c |
38.0 a 42.0 b 0.0 c |
|||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 40.5 a 39.5 b 0.0 c |
57.9 a 54.3 b 0.0 c |
57.9 a 54.3 b 0.0 c |
37.0 a 32.7 b 0.0 c |
51.9 a 50.7 b 0.0 c |
51.8 a 50.9 b 0.0 c |
52.9 a 52.9 b 0.0 c |
51.5 a 51.7 b 0.0 c |
58.2 a 58.6 b 0.0 c |
43.4 a 45.5 b 0.0 c |
54.0 a 53.6 b 0.0 c |
48.7 a 0.0 c |
39.6 a 43.4 b 0.0 c |
43.4 a 0.0 c |
0.0 c |
|||
MP2=FULL | NC NC |
57.9 a 54.3 b 0.0 c |
NC NC |
NC NC |
52.5 a 51.4 b 0.0 c |
52.4 a 51.6 b 0.0 c |
39.9 a 41.6 b 0.0 c |
53.3 a 53.3 b 0.0 c |
51.8 a 52.0 b 0.0 c |
60.1 a 60.9 b 0.0 c |
54.2 a 53.8 b 0.0 c |
49.2 a 51.4 b 0.0 c |
0.0 c |
NC | |||||
MP3 | 1625.3 a 46.4 b 0.0 c |
0.0 c |
|||||||||||||||||
MP3=FULL | 49.2 a 47.1 b 0.0 c |
37.6 a 38.4 b 0.0 c |
|||||||||||||||||
MP4 | NC NC |
48.0 a 46.7 b 0.0 c |
|||||||||||||||||
B2PLYP | 49.4 a 48.7 b 0.0 c |
0.0 c |
44.7 a 46.5 b 0.0 c |
0.0 c |
|||||||||||||||
Configuration interaction | CID | NC NC |
NC NC |
NC NC |
49.8 a 47.9 b 0.0 c |
NC NC |
|||||||||||||
CISD | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC NC |
52.7 a 48.5 b 0.0 c |
NC NC |
NC NC |
47.2 a 45.4 b 0.0 c |
46.5 a 45.1 b 0.0 c |
35.0 a 35.9 b 0.0 c |
48.2 a 47.5 b 0.0 c |
46.1 a 45.7 b 0.0 c |
53.3 a 53.2 b 0.0 c |
NC NC |
44.3 a 46.1 b 0.0 c |
0.0 c |
NC NC |
||||
QCISD(T) | NC NC |
NC NC |
|||||||||||||||||
Coupled Cluster | CCD | NC NC |
NC NC |
NC NC |
NC NC |
47.5 a 45.4 b 0.0 c |
NC NC |
35.9 a 36.4 b 0.0 c |
NC NC |
NC NC |
NC NC |
49.2 a 47.9 b 0.0 c |
44.8 a 46.3 b 0.0 c |
0.0 c |
0.0 c |
NC | |||
CCSD | 0.0 c |
NC NC |
0.0 c |
0.0 c |
0.0 c |
||||||||||||||
CCSD=FULL | 0.0 c |
0.0 c |
0.0 c |
0.0 c |
|||||||||||||||
CCSD(T) | 47.7 a 45.8 b 0.0 c |
NC NC |
|||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 17.5 a 13.3 b 0.0 c |
37.0 a 37.5 b 0.0 c |
21.2 a 17.4 b 0.0 c |
40.1 a 40.7 b 0.0 c |
24.5 a 19.5 b 0.0 c |
24.8 a 19.8 b 0.0 c |
44.0 a 46.4 b 0.0 c |
||
density functional | B1B95 | 26.6 a 24.5 b 0.0 c |
41.5 a 42.6 b 0.0 c |
|||||||
B3LYP | 23.6 a 21.0 b 0.0 c |
37.3 a 38.2 b 0.0 c |
24.0 a 21.6 b 0.0 c |
37.6 a 38.5 b 0.0 c |
29.6 a 26.7 b 0.0 c |
30.0 a 27.1 b 0.0 c |
40.4 a 42.7 b 0.0 c |
|||
PBEPBE | 42.6 a 45.6 b 0.0 c |
|||||||||
Moller Plesset perturbation | MP2 | 20.9 a 17.3 b 0.0 c |
40.0 a 40.7 b 0.0 c |
23.3 a 19.9 b 0.0 c |
41.3 a 42.1 b 0.0 c |
27.5 a 23.3 b 0.0 c |
27.8 a 23.6 b 0.0 c |
46.3 a 49.5 b 0.0 c |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 c |
0.0 c |
0.0 c |
0.0 c |
0.0 c |
MP2FC// B3LYP/6-31G* | 0.0 c |
0.0 c |
0.0 c |
0.0 c |
0.0 c |
|
MP2FC// MP2FC/6-31G* | 0.0 c |
0.0 c |
0.0 c |
0.0 c |
||
MP4// HF/6-31G* | 0.0 c |
0.0 c |
0.0 c |
0.0 c |
||
MP4// B3LYP/6-31G* | 0.0 c |
0.0 c |
0.0 c |
|||
MP4// MP2/6-31G* | 0.0 c |
0.0 c |
||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 c |
0.0 c |
0.0 c |
||
CCSD(T)// HF/6-31G* | 0.0 c |
0.0 c |
0.0 c |
|||
CCSD// B3LYP/6-31G* | 0.0 c |
0.0 c |
||||
CCSD(T)// B3LYP/6-31G* | 0.0 c |
0.0 c |
||||
CCSD(T)//B3LYP/6-31G(2df,p) | 44.6 a 0.0 c |
44.6 a 0.0 c |
||||
CCSD// MP2FC/6-31G* | 0.0 c |
0.0 c |
0.0 c |
0.0 c |
||
CCSD(T)// MP2FC/6-31G* | 0.0 c |
0.0 c |
0.0 c |
0.0 c |