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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 | CH3CHF2 | 75376 | Ethane, 1,1-difluoro- | 0.0 | ![]() |
b | C2H4F2 | 624726 | 1,2-difluoroethane | ![]() |
composite | G2 | 0.0 a 56.9 b |
---|---|---|
G3B3 | 0.0 a 55.5 b |
|
G4 | 0.0 a NC |
|
CBS-Q | 0.0 a 57.1 b |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 47.8 b |
0.0 a 63.5 b |
0.0 a 63.5 b |
0.0 a 45.9 b |
0.0 a 60.3 b |
0.0 a 59.9 b |
0.0 a 51.9 b |
0.0 a 56.6 b |
0.0 a 55.2 b |
0.0 a 61.0 b |
0.0 a 53.5 b |
0.0 a 52.1 b |
0.0 a 56.9 b |
0.0 a 55.0 b |
0.0 a 50.1 b |
0.0 a 48.9 b |
0.0 a 52.7 b |
0.0 a 53.0 b |
0.0 a 49.8 b |
0.0 a 52.9 b |
density functional | BLYP | 0.0 a 59.9 b |
0.0 a 67.9 b |
0.0 a 67.9 b |
0.0 a 56.0 b |
0.0 a 60.4 b |
0.0 a 60.0 b |
0.0 a 48.5 b |
0.0 a 56.8 b |
0.0 a 55.8 b |
0.0 a 58.2 b |
0.0 a 48.9 b |
0.0 a 49.7 b |
0.0 a 57.8 b |
0.0 a 52.3 b |
0.0 a 45.6 b |
0.0 a 48.2 b |
0.0 a 45.9 b |
|||
B1B95 | 0.0 a 56.2 b |
0.0 a 62.6 b |
0.0 a 62.6 b |
0.0 a 45.6 b |
0.0 a 55.2 b |
0.0 a 40.3 b |
0.0 a 43.0 b |
0.0 a 49.4 b |
0.0 a 58.9 b |
0.0 a 61.9 b |
0.0 a 53.8 b |
0.0 a 53.6 b |
0.0 a 52.1 b |
0.0 a 45.7 b |
0.0 a 40.2 b |
0.0 a 53.0 b |
0.0 a 50.9 b |
0.0 a 53.1 b |
|||
B3LYP | 0.0 a 56.0 b |
0.0 a 68.3 b |
0.0 a 68.3 b |
0.0 a 55.0 b |
0.0 a 61.5 b |
0.0 a 61.1 b |
0.0 a 50.1 b |
0.0 a 57.5 b |
0.0 a 56.4 b |
0.0 a 59.4 b |
0.0 a 50.7 b |
0.0 a 50.8 b |
0.0 a 58.6 b |
0.0 a 53.6 b |
0.0 a 45.2 b |
0.0 a 47.1 b |
0.0 a 50.0 b |
0.0 a 50.2 b |
0.0 a 47.6 b |
0.0 a 50.1 b |
|
B3LYPultrafine | 0.0 a 68.3 b |
0.0 a 61.6 b |
0.0 a 61.1 b |
0.0 a 50.1 b |
0.0 a 57.5 b |
0.0 a 59.4 b |
0.0 a 50.7 b |
0.0 a 50.8 b |
0.0 a 58.6 b |
0.0 a 53.6 b |
0.0 a 47.2 b |
0.0 a 50.0 b |
0.0 a 47.6 b |
0.0 a 50.1 b |
|||||||
B3PW91 | 0.0 a 57.4 b |
0.0 a 70.6 b |
0.0 a 70.6 b |
0.0 a 57.0 b |
0.0 a 63.7 b |
0.0 a 63.2 b |
0.0 a 52.7 b |
0.0 a 59.0 b |
0.0 a 58.0 b |
0.0 a 61.2 b |
0.0 a 52.9 b |
0.0 a 52.8 b |
0.0 a 60.2 b |
0.0 a 55.2 b |
0.0 a 49.4 b |
0.0 a 52.2 b |
0.0 a 49.8 b |
0.0 a 52.4 b |
|||
mPW1PW91 | 0.0 a 56.7 b |
0.0 a 70.9 b |
0.0 a 70.9 b |
0.0 a 57.0 b |
0.0 a 64.3 b |
0.0 a 63.8 b |
0.0 a 53.4 b |
0.0 a 59.6 b |
0.0 a 58.6 b |
0.0 a 61.9 b |
0.0 a 53.8 b |
0.0 a 53.6 b |
0.0 a 60.7 b |
0.0 a 55.9 b |
0.0 a 50.1 b |
0.0 a 53.0 b |
0.0 a 50.6 b |
0.0 a 53.2 b |
|||
M06-2X | 0.0 a 52.7 b |
0.0 a 67.5 b |
0.0 a 67.5 b |
0.0 a 56.4 b |
0.0 a 64.8 b |
0.0 a 64.4 b |
0.0 a 55.0 b |
0.0 a 60.4 b |
0.0 a 59.2 b |
0.0 a 63.0 b |
0.0 a 54.8 b |
0.0 a 54.1 b |
0.0 a 61.5 b |
0.0 a 57.0 b |
0.0 a 52.1 b |
0.0 a 54.2 b |
0.0 a 52.6 b |
0.0 a 54.3 b |
|||
PBEPBE | 0.0 a 62.6 b |
0.0 a 72.0 b |
0.0 a 72.0 b |
0.0 a 60.1 b |
0.0 a 64.7 b |
0.0 a 64.2 b |
0.0 a 53.3 b |
0.0 a 60.7 b |
0.0 a 59.7 b |
0.0 a 61.9 b |
0.0 a 53.3 b |
0.0 a 54.0 b |
0.0 a 61.7 b |
0.0 a 56.2 b |
0.0 a 50.0 b |
0.0 a 52.5 b |
0.0 a 50.5 b |
0.0 a 52.7 b |
|||
PBEPBEultrafine | 0.0 a 72.1 b |
0.0 a 64.8 b |
0.0 a 64.3 b |
0.0 a 53.3 b |
0.0 a 60.7 b |
0.0 a 61.9 b |
0.0 a 53.3 b |
0.0 a 54.0 b |
0.0 a 61.8 b |
0.0 a 56.2 b |
0.0 a 50.0 b |
0.0 a 52.5 b |
0.0 a 50.5 b |
0.0 a 52.7 b |
|||||||
PBE1PBE | 0.0 a 57.1 b |
0.0 a 71.8 b |
0.0 a 71.8 b |
0.0 a 58.4 b |
0.0 a 65.4 b |
0.0 a 65.4 b |
0.0 a 54.4 b |
0.0 a 60.8 b |
0.0 a 59.7 b |
0.0 a 62.8 b |
0.0 a 54.7 b |
0.0 a 54.6 b |
0.0 a 62.0 b |
0.0 a 57.0 b |
0.0 a 51.1 b |
0.0 a 53.9 b |
0.0 a 51.6 b |
0.0 a 54.1 b |
|||
HSEh1PBE | 0.0 a 57.1 b |
0.0 a 71.6 b |
0.0 a 71.6 b |
0.0 a 58.1 b |
0.0 a 65.0 b |
0.0 a 64.5 b |
0.0 a 54.0 b |
0.0 a 60.4 b |
0.0 a 59.4 b |
0.0 a 62.5 b |
0.0 a 54.3 b |
0.0 a 54.2 b |
0.0 a 61.7 b |
0.0 a 56.7 b |
0.0 a 50.7 b |
0.0 a 53.5 b |
0.0 a 51.2 b |
0.0 a 53.7 b |
|||
TPSSh | 0.0 a 59.0 b |
0.0 a 69.3 b |
0.0 a 69.3 b |
0.0 a 54.8 b |
0.0 a 61.9 b |
0.0 a 61.3 b |
0.0 a 50.3 b |
0.0 a 56.8 b |
0.0 a 55.8 b |
0.0 a 59.2 b |
0.0 a 50.5 b |
0.0 a 50.5 b |
0.0 a 58.4 b |
0.0 a 52.7 b |
0.0 a 50.8 b |
0.0 a 47.0 b |
0.0 a 49.7 b |
0.0 a 49.8 b |
0.0 a 47.5 b |
0.0 a 49.8 b |
|
wB97X-D | 0.0 a 55.8 b |
0.0 a 71.0 b |
0.0 a 71.0 b |
0.0 a 56.0 b |
0.0 a 64.5 b |
0.0 a 63.9 b |
0.0 a 53.3 b |
0.0 a 59.6 b |
0.0 a 58.5 b |
0.0 a 62.0 b |
0.0 a 53.6 b |
0.0 a 53.4 b |
0.0 a 60.6 b |
0.0 a 55.8 b |
0.0 a 49.8 b |
0.0 a 53.1 b |
0.0 a 50.3 b |
0.0 a 53.2 b |
|||
B97D3 | 0.0 a 60.8 b |
0.0 a 69.0 b |
0.0 a 69.0 b |
0.0 a 56.6 b |
0.0 a 61.5 b |
0.0 a 61.0 b |
0.0 a 50.5 b |
0.0 a 57.2 b |
0.0 a 56.2 b |
0.0 a 58.8 b |
0.0 a 50.7 b |
0.0 a 51.1 b |
0.0 a 58.1 b |
0.0 a 53.3 b |
0.0 a 51.2 b |
0.0 a 47.1 b |
0.0 a 50.0 b |
0.0 a 47.6 b |
0.0 a 50.2 b |
||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 49.0 b |
0.0 a 71.6 b |
0.0 a 71.6 b |
0.0 a 54.2 b |
0.0 a 67.0 b |
0.0 a 66.3 b |
0.0 a 54.9 b |
0.0 a 65.0 b |
0.0 a 62.3 b |
0.0 a 67.5 b |
0.0 a 57.1 b |
0.0 a 56.9 b |
0.0 a 65.1 b |
0.0 a 59.7 b |
0.0 a 57.4 b |
0.0 a 52.4 b |
0.0 a 56.0 b |
0.0 a 53.5 b |
0.0 a 56.4 b |
|
MP2=FULL | 0.0 a 49.0 b |
0.0 a 71.7 b |
0.0 a 71.7 b |
0.0 a 54.3 b |
0.0 a 67.4 b |
0.0 a 66.7 b |
0.0 a 55.3 b |
0.0 a 65.2 b |
0.0 a 62.5 b |
0.0 a 68.2 b |
0.0 a 57.5 b |
0.0 a 57.0 b |
0.0 a 65.3 b |
0.0 a 60.0 b |
0.0 a 52.7 b |
0.0 a 53.9 b |
0.0 a 57.6 b |
||||
MP3 | 0.0 a 63.7 b |
||||||||||||||||||||
MP4 | 0.0 a 65.3 b |
||||||||||||||||||||
B2PLYP | 0.0 a 52.7 b |
0.0 a 69.9 b |
0.0 a 69.9 b |
0.0 a 54.5 b |
0.0 a 63.9 b |
0.0 a 63.3 b |
0.0 a 52.1 b |
0.0 a 60.3 b |
0.0 a 58.6 b |
0.0 a 62.6 b |
0.0 a 53.1 b |
0.0 a 53.2 b |
0.0 a 61.1 b |
0.0 a 56.0 b |
0.0 a 49.2 b |
0.0 a 52.3 b |
0.0 a 49.9 b |
0.0 a 52.5 b |
|||
B2PLYP=FULL | 0.0 a 52.7 b |
0.0 a 69.9 b |
0.0 a 69.9 b |
0.0 a 54.5 b |
0.0 a 64.0 b |
0.0 a 63.4 b |
0.0 a 52.2 b |
0.0 a 60.3 b |
0.0 a 58.7 b |
0.0 a 62.7 b |
0.0 a 53.3 b |
0.0 a 53.2 b |
0.0 a 61.1 b |
0.0 a 56.1 b |
0.0 a 49.3 b |
0.0 a 52.4 b |
0.0 a 50.0 b |
0.0 a 52.8 b |
|||
B2PLYP=FULLultrafine | 0.0 a 52.7 b |
0.0 a 69.9 b |
0.0 a 69.9 b |
0.0 a 54.5 b |
0.0 a 63.9 b |
0.0 a 63.4 b |
0.0 a 52.2 b |
0.0 a 60.3 b |
0.0 a 58.7 b |
0.0 a 62.7 b |
0.0 a 53.3 b |
0.0 a 53.2 b |
0.0 a 61.1 b |
0.0 a 56.1 b |
0.0 a 49.3 b |
0.0 a 52.4 b |
0.0 a 50.0 b |
0.0 a 52.8 b |
|||
Configuration interaction | CID | 0.0 a 66.7 b |
0.0 a 66.7 b |
0.0 a 49.1 b |
0.0 a 63.6 b |
0.0 a 61.0 b |
0.0 a 55.2 b |
0.0 a 60.8 b |
0.0 a 56.9 b |
0.0 a 53.9 b |
|||||||||||
CISD | 0.0 a 67.1 b |
0.0 a 67.1 b |
0.0 a 49.5 b |
0.0 a 64.0 b |
0.0 a 61.2 b |
0.0 a 55.3 b |
0.0 a 61.0 b |
0.0 a 57.0 b |
0.0 a 54.0 b |
||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 66.9 b |
0.0 a 66.9 b |
0.0 a 49.4 b |
0.0 a 63.7 b |
0.0 a 62.5 b |
0.0 a 51.7 b |
0.0 a 61.4 b |
0.0 a 58.3 b |
0.0 a 64.1 b |
0.0 a 54.3 b |
0.0 a 53.7 b |
0.0 a 60.8 b |
0.0 a 56.5 b |
0.0 a 49.1 b |
0.0 a 53.1 b |
|||||
QCISD(T) | 0.0 a 64.7 b |
0.0 a 62.2 b |
0.0 a 55.0 b |
0.0 a 54.7 b |
0.0 a 61.8 b |
0.0 a 57.4 b |
0.0 a 50.3 b |
||||||||||||||
QCISD(T)=FULL | 0.0 a 65.0 b |
0.0 a 53.4 b |
0.0 a 55.4 b |
0.0 a 62.1 b |
0.0 a 57.8 b |
0.0 a 50.6 b |
0.0 a 51.9 b |
||||||||||||||
Coupled Cluster | CCD | 0.0 a 66.1 b |
0.0 a 66.1 b |
0.0 a 48.7 b |
0.0 a 63.0 b |
0.0 a 61.9 b |
0.0 a 51.5 b |
0.0 a 60.9 b |
0.0 a 58.0 b |
0.0 a 63.4 b |
0.0 a 54.1 b |
0.0 a 53.3 b |
0.0 a 60.5 b |
0.0 a 56.1 b |
0.0 a 49.2 b |
0.0 a 53.1 b |
0.0 a 53.1 b |
||||
CCSD | 0.0 a 63.5 b |
0.0 a 62.4 b |
0.0 a 51.9 b |
0.0 a 61.2 b |
0.0 a 58.1 b |
0.0 a 63.9 b |
0.0 a 53.6 b |
0.0 a 60.7 b |
0.0 a 56.4 b |
0.0 a 49.4 b |
|||||||||||
CCSD=FULL | 0.0 a 63.9 b |
0.0 a 64.7 b |
0.0 a 53.8 b |
0.0 a 60.9 b |
0.0 a 56.8 b |
0.0 a 49.7 b |
|||||||||||||||
CCSD(T) | 0.0 a 64.5 b |
0.0 a 63.4 b |
0.0 a 53.0 b |
0.0 a 62.1 b |
0.0 a 59.1 b |
0.0 a 65.0 b |
0.0 a 55.0 b |
0.0 a 54.6 b |
0.0 a 57.3 b |
0.0 a 50.3 b |
0.0 a 54.1 b |
||||||||||
CCSD(T)=FULL | 0.0 a 64.9 b |
0.0 a 55.5 b |
0.0 a 54.7 b |
0.0 a 62.0 b |
0.0 a 57.7 b |
0.0 a 50.6 b |
|||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | 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 30.9 b |
0.0 a 49.3 b |
0.0 a 33.7 b |
0.0 a 50.9 b |
0.0 a 34.3 b |
0.0 a 34.6 b |
0.0 a 53.5 b |
||
density functional | BLYP | 0.0 a 50.0 b |
||||||||
B1B95 | 0.0 a 54.3 b |
|||||||||
B3LYP | 0.0 a 39.9 b |
0.0 a 50.9 b |
0.0 a 40.8 b |
0.0 a 51.4 b |
0.0 a 42.7 b |
0.0 a 43.1 b |
0.0 a 51.5 b |
|||
B3LYPultrafine | 0.0 a 51.5 b |
|||||||||
B3PW91 | 0.0 a 53.5 b |
|||||||||
mPW1PW91 | 0.0 a 54.2 b |
|||||||||
M06-2X | 0.0 a 55.1 b |
|||||||||
PBEPBE | 0.0 a 54.2 b |
|||||||||
PBEPBEultrafine | 0.0 a 54.2 b |
|||||||||
PBE1PBE | 0.0 a 55.2 b |
|||||||||
HSEh1PBE | 0.0 a 54.8 b |
|||||||||
TPSSh | 0.0 a 50.9 b |
|||||||||
wB97X-D | 0.0 a 40.4 b |
0.0 a 52.1 b |
0.0 a 41.8 b |
0.0 a 53.0 b |
0.0 a 42.9 b |
0.0 a 43.2 b |
0.0 a 54.1 b |
|||
B97D3 | 0.0 a 51.4 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 37.0 b |
0.0 a 55.2 b |
0.0 a 40.0 b |
0.0 a 56.5 b |
0.0 a 41.5 b |
0.0 a 41.7 b |
0.0 a 57.6 b |
||
MP2=FULL | 0.0 a 57.9 b |
|||||||||
B2PLYP | 0.0 a 53.9 b |
|||||||||
B2PLYP=FULL | 0.0 a 54.0 b |
|||||||||
B2PLYP=FULLultrafine | 0.0 a 54.0 b |
|||||||||
Configuration interaction | CISD | 0.0 a 55.4 b |
||||||||
Quadratic configuration interaction | QCISD | 0.0 a 54.7 b |
||||||||
QCISD(T) | 0.0 a 55.7 b |
|||||||||
QCISD(T)=FULL | 0.0 a 55.9 b |
|||||||||
Coupled Cluster | CCD | 0.0 a 54.4 b |
||||||||
CCSD | 0.0 a 54.7 b |
|||||||||
CCSD(T) | 0.0 a 55.6 b |
|||||||||
CCSD(T)=FULL | 0.0 a 55.8 b |