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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 | CH2CF2 | 75387 | Ethene, 1,1-difluoro- | 0.0 | ![]() |
b | C2H2F2 | 1630779 | Ethene, 1,2-difluoro-, (Z)- | ![]() |
|
c | C2H2F2 | 1630780 | Ethene, 1,2-difluoro-, (E)- | ![]() |
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 | 0.0 a 40.7 b 38.6 c |
0.0 a 55.2 b 48.2 c |
0.0 a 55.2 b 48.2 c |
0.0 a 33.4 b 27.0 c |
0.0 a 50.5 b 48.3 c |
0.0 a 49.8 b 47.6 c |
0.0 a 39.4 b 40.6 c |
0.0 a 47.9 b 46.8 c |
0.0 a 47.0 b 45.8 c |
0.0 a 53.1 b 52.8 c |
0.0 a 42.3 b 45.8 c |
0.0 a 41.0 b 42.3 c |
0.0 a 49.0 b 47.0 c |
0.0 a 45.6 b 46.9 c |
0.0 a 37.9 b 40.8 c |
0.0 a 41.6 b 45.0 c |
0.0 a 45.6 b |
0.0 a 41.9 b 45.3 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 | 0.0 a 43.9 b 43.4 c |
0.0 a 51.2 b 49.2 c |
0.0 a 51.2 b 49.2 c |
0.0 a 36.3 b 33.7 c |
0.0 a 45.2 b 44.9 c |
0.0 a 44.9 b 44.6 c |
0.0 a 33.9 b 35.4 c |
0.0 a 43.7 b 43.3 c |
0.0 a 43.1 b 42.5 c |
0.0 a 47.2 b 48.0 c |
0.0 a 44.9 b 44.0 c |
0.0 a 40.1 b 41.3 c |
0.0 a 40.1 b |
||||||
B1B95 | 0.0 a 43.8 b 43.5 c |
0.0 a 55.6 b 52.0 c |
0.0 a 55.6 b 52.0 c |
0.0 a 38.4 b 35.0 c |
0.0 a 39.5 b 38.8 c |
0.0 a 50.4 b 49.7 c |
0.0 a 39.7 b 41.5 c |
0.0 a 48.6 b 48.3 c |
0.0 a 48.0 b 47.6 c |
0.0 a 50.1 b 49.1 c |
0.0 a 33.0 b 34.5 c |
0.0 a 41.3 b |
0.0 a 33.0 b |
||||||
B3LYP | 0.0 a 42.9 b 42.3 c |
0.0 a 53.4 b 50.1 c |
0.0 a 53.4 b 50.1 c |
0.0 a 36.5 b 33.1 c |
0.0 a 47.6 b 46.9 c |
0.0 a 47.2 b 46.5 c |
0.0 a 36.1 b 37.6 c |
0.0 a 45.7 b 45.1 c |
0.0 a 45.0 b 44.3 c |
0.0 a 49.6 b 50.2 c |
0.0 a 38.2 b 39.7 c |
0.0 a 47.0 b 45.9 c |
0.0 a 42.4 b 43.6 c |
0.0 a 35.1 b 38.1 c |
0.0 a 40.7 c |
0.0 a 42.4 b 43.6 c |
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B3LYPultrafine | 0.0 a 47.7 b 46.9 c |
0.0 a 37.6 b |
|||||||||||||||||
B3PW91 | 0.0 a 44.1 b 43.8 c |
0.0 a 55.5 b 52.3 c |
0.0 a 55.5 b 52.3 c |
0.0 a 38.3 b 35.0 c |
0.0 a 50.3 b 49.8 c |
0.0 a 49.9 b 49.3 c |
0.0 a 39.2 b 41.1 c |
0.0 a 47.9 b 47.8 c |
0.0 a 47.3 b 47.1 c |
0.0 a 51.7 b 52.7 c |
0.0 a 49.2 b 48.4 c |
0.0 a 44.8 b 46.5 c |
0.0 a 44.8 b |
||||||
mPW1PW91 | 0.0 a 44.0 b 43.5 c |
0.0 a 51.6 b 48.1 c |
0.0 a 56.2 b 52.6 c |
0.0 a 38.5 b 35.0 c |
0.0 a 47.0 b 46.3 c |
0.0 a 46.5 b 45.9 c |
0.0 a 35.9 b 37.8 c |
0.0 a 44.6 b 44.5 c |
0.0 a 48.0 b 47.7 c |
0.0 a 52.5 b 53.4 c |
0.0 a 45.9 b 45.0 c |
0.0 a 41.7 b 43.4 c |
0.0 a 41.7 b |
||||||
M06-2X | 0.0 a 55.3 b 49.7 c |
0.0 a 53.1 b 51.0 c |
|||||||||||||||||
PBEPBE | 0.0 a 46.1 b 46.0 c |
0.0 a 55.0 b 53.2 c |
0.0 a 55.0 b 53.2 c |
0.0 a 40.0 b 37.8 c |
0.0 a 49.9 b 49.9 c |
0.0 a 49.5 b 49.6 c |
0.0 a 38.7 b 41.0 c |
0.0 a 47.9 b 48.1 c |
0.0 a 47.4 b 47.4 c |
0.0 a 51.0 b 52.4 c |
NC NC |
0.0 a 44.5 b 46.5 c |
0.0 a 44.5 b |
||||||
PBE1PBE | 0.0 a 52.1 b 51.5 c |
||||||||||||||||||
HSEh1PBE | 0.0 a 56.7 b 53.3 c |
0.0 a 51.6 b 51.0 c |
0.0 a 40.3 b 42.3 c |
0.0 a 46.1 b 47.9 c |
|||||||||||||||
TPSSh | 0.0 a 47.4 b 47.0 c |
0.0 a 36.1 b 38.0 c |
0.0 a 48.4 b 49.6 c |
0.0 a 41.5 b 43.3 c |
|||||||||||||||
wB97X-D | 0.0 a 56.5 b 52.5 c |
0.0 a 51.1 b 49.9 c |
0.0 a 39.6 b 41.0 c |
0.0 a 47.9 b 47.1 c |
0.0 a 41.4 b 42.9 c |
0.0 a 39.6 b 41.0 c |
0.0 a 45.4 b 46.7 c |
0.0 a 41.2 b 44.3 c |
|||||||||||
B97D3 | 0.0 a 52.2 b 50.2 c |
0.0 a 47.1 b 47.1 c |
0.0 a 36.5 b 38.6 c |
0.0 a 44.4 b 44.5 c |
0.0 a 38.3 b 42.0 c |
0.0 a 38.4 b 40.6 c |
0.0 a 42.1 b 44.0 c |
0.0 a 37.7 b 41.4 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 | 0.0 a 40.4 b 39.1 c |
0.0 a 57.6 b 53.6 c |
0.0 a 57.6 b 53.6 c |
0.0 a 36.8 b 32.1 c |
0.0 a 51.6 b 50.1 c |
0.0 a 51.5 b 50.3 c |
0.0 a 52.6 b 52.3 c |
0.0 a 51.2 b 51.0 c |
0.0 a 57.8 b 58.0 c |
0.0 a 43.1 b 45.0 c |
0.0 a 53.6 b 53.0 c |
0.0 a 48.4 b |
0.0 a 39.3 b 42.8 c |
0.0 a 43.1 b |
||||
MP2=FULL | NC NC |
0.0 a 57.7 b 53.6 c |
NC NC |
NC NC |
0.0 a 52.2 b 50.7 c |
0.0 a 52.1 b 51.0 c |
0.0 a 39.6 b 41.0 c |
0.0 a 53.0 b 52.7 c |
0.0 a 51.5 b 51.3 c |
0.0 a 59.7 b 60.3 c |
0.0 a 53.9 b 53.2 c |
0.0 a 48.9 b 50.8 c |
|||||||
MP3 | 0.0 a 1624.9 b 45.8 c |
||||||||||||||||||
MP3=FULL | 0.0 a 48.8 b 46.5 c |
0.0 a 37.4 b 37.8 c |
|||||||||||||||||
MP4 | NC NC |
0.0 a 47.7 b 46.2 c |
|||||||||||||||||
B2PLYP | 0.0 a 49.1 b 48.1 c |
0.0 a 44.3 b 45.8 c |
|||||||||||||||||
Configuration interaction | CID | NC NC |
NC NC |
NC NC |
0.0 a 49.5 b 47.3 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 |
0.0 a 52.4 b 47.8 c |
NC NC |
NC NC |
0.0 a 46.9 b 44.8 c |
0.0 a 46.2 b 44.5 c |
0.0 a 34.8 b 35.3 c |
0.0 a 47.8 b 46.9 c |
0.0 a 45.8 b 45.1 c |
0.0 a 52.9 b 52.5 c |
NC NC |
0.0 a 44.0 b 45.4 c |
NC NC |
|||||
QCISD(T) | NC NC |
NC NC |
|||||||||||||||||
Coupled Cluster | CCD | NC NC |
NC NC |
NC NC |
NC NC |
0.0 a 47.2 b 44.8 c |
NC NC |
0.0 a 35.6 b 35.8 c |
NC NC |
NC NC |
NC NC |
0.0 a 48.8 b 47.3 c |
0.0 a 44.5 b 45.7 c |
||||||
CCSD | NC NC |
||||||||||||||||||
CCSD(T) | 0.0 a 47.4 b 45.2 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 | 0.0 a 17.2 b 12.8 c |
0.0 a 36.7 b 36.9 c |
0.0 a 20.9 b 16.8 c |
0.0 a 39.8 b 40.1 c |
0.0 a 24.2 b 18.9 c |
0.0 a 24.6 b 19.2 c |
0.0 a 43.6 b 45.7 c |
||
density functional | B1B95 | 0.0 a 26.4 b 24.0 c |
0.0 a 41.3 b 42.1 c |
|||||||
B3LYP | 0.0 a 23.4 b 20.5 c |
0.0 a 37.1 b 37.7 c |
0.0 a 23.8 b 21.1 c |
0.0 a 37.3 b 37.9 c |
0.0 a 29.4 b 26.1 c |
0.0 a 29.8 b 26.6 c |
0.0 a 40.0 b 42.0 c |
|||
PBEPBE | 0.0 a 42.3 b 45.0 c |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 20.8 b 16.8 c |
0.0 a 39.7 b 40.2 c |
0.0 a 23.1 b 19.4 c |
0.0 a 41.1 b 41.6 c |
0.0 a 27.3 b 22.7 c |
0.0 a 27.6 b 23.0 c |
0.0 a 46.0 b 48.9 c |