Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C2H4F2 | 624726 | 1,2-difluoroethane | ||
b | CH3CHF2 | 75376 | Ethane, 1,1-difluoro- | 0.0 |
semi-empirical | AM1 | 184.4 a 0.0 b |
---|---|---|
PM3 | 196.7 a 0.0 b |
|
PM6 | 198.0 a 0.0 b |
|
MNDOd | 0.0 b |
|
composite | G1 | 231.1 a 0.0 b |
G2MP2 | 230.4 a 0.0 b |
|
G2 | 231.1 a 0.0 b |
|
G3 | 231.3 a 0.0 b |
|
G3B3 | 217.3 a 0.0 b |
|
G3MP2 | 231.1 a 0.0 b |
|
G4 | NC 0.0 b |
|
CBS-Q | 230.3 a 0.0 b |
|
molecular mechanics | MM3 | 0.0 b |
STO-3G | 3-21G* | 6-31G | 6-31G* | 6-31+G** | 6-311G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 b |
|||||||||||
density functional | LSDA | NC | |||||||||||
BLYP | a | 0.0 b |
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B1B95 | 0.0 b |
||||||||||||
B3LYP | 0.0 b |
||||||||||||
B3PW91 | 0.0 b |
||||||||||||
mPW1PW91 | 0.0 b |
||||||||||||
PBEPBE | 0.0 b |
||||||||||||
STO-3G | 3-21G* | 6-31G | 6-31G* | 6-31+G** | 6-311G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
Moller Plesset perturbation | MP2 | a | a | 0.0 b |
|||||||||
MP3 | 0.0 b |
||||||||||||
MP3=FULL | NC | ||||||||||||
STO-3G | 3-21G* | 6-31G | 6-31G* | 6-31+G** | 6-311G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
density functional | B1B95 | 0.0 b |
0.0 b |
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 b |
||||
MP2FC// B3LYP/6-31G* | 0.0 b |
0.0 b |
||||
MP2FC// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
MP4// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
MP4// B3LYP/6-31G* | 0.0 b |
0.0 b |
0.0 b |
|||
MP4// MP2/6-31G* | 0.0 b |
0.0 b |
||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
||
CCSD(T)// HF/6-31G* | 0.0 b |
0.0 b |
||||
CCSD// B3LYP/6-31G* | 0.0 b |
0.0 b |
||||
CCSD(T)// B3LYP/6-31G* | 0.0 b |
0.0 b |
||||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 b |
0.0 b |
||||
CCSD// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
CCSD(T)// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |