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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 | CH3CF3 | 420462 | Ethane, 1,1,1-trifluoro- | 0.0 | ![]() |
b | CHF2CH2F | 430660 | Ethane, 1,1,2-trifluoro | 57.7 | ![]() |
semi-empirical | AM1 | 0.0 a 321.9 b |
---|---|---|
PM3 | 0.0 a 354.4 b |
|
PM6 | -522.2 b |
|
MNDOd | 0.0 a | |
composite | G1 | NC |
G2MP2 | NC |
|
G2 | NC |
|
G3 | 0.0 a 248.9 b |
|
G3B3 | 0.0 a 233.8 b |
|
G3MP2 | 0.0 a | |
G4 | 0.0 a NC |
|
CBS-Q | 0.0 a 247.6 b |
|
molecular mechanics | MM3 | 0.0 a |
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 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a |
density functional | LSDA | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||
BLYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||
B1B95 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||
B3LYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||
B3LYPultrafine | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||||
B3PW91 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||
mPW1PW91 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||
M06-2X | 0.0 a | 0.0 a | |||||||||||||||||
PBEPBE | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||
PBEPBEultrafine | 0.0 a | ||||||||||||||||||
PBE1PBE | 0.0 a | ||||||||||||||||||
HSEh1PBE | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||||
TPSSh | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||||
wB97X-D | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||
B97D3 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||
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 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
MP2=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||
MP3 | 0.0 a | ||||||||||||||||||
MP3=FULL | 0.0 a | 0.0 a | |||||||||||||||||
B2PLYP | 0.0 a | 0.0 a | |||||||||||||||||
Configuration interaction | CID | 0.0 a | |||||||||||||||||
CISD | 0.0 a | ||||||||||||||||||
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 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||
Coupled Cluster | CCD | 0.0 a | |||||||||||||||||
CCSD(T) | 0.0 a | ||||||||||||||||||
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 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||
density functional | B1B95 | 0.0 a | 0.0 a | |||||||
B3LYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
PBEPBE | 0.0 a | |||||||||
Moller Plesset perturbation | MP2 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a | 0.0 a | 0.0 a | |
MP2FC// B3LYP/6-31G* | 0.0 a | ||||
MP2FC// MP2FC/6-31G* | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |
MP4// HF/6-31G* | 0.0 a | ||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 a | 0.0 a | 0.0 a | |
CCSD(T)// HF/6-31G* | 0.0 a | 0.0 a | 0.0 a | ||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a | 0.0 a | |||
CCSD// MP2FC/6-31G* | 0.0 a | 0.0 a | |||
CCSD(T)// MP2FC/6-31G* | 0.0 a | 0.0 a |