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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 | CH3CHCH3 | 2025550 | Isopropyl radical | 0.0 | ![]() |
b | C3H7 | 2143615 | n-Propyl radical | 14.2 | ![]() |
semi-empirical | AM1 | 0.0 a 23.2 b |
---|---|---|
PM3 | 0.0 a 29.8 b |
|
PM6 | 0.0 a 30.5 b |
|
composite | G1 | 0.0 a 12.5 b |
G2MP2 | 0.0 a 11.6 b |
|
G2 | 0.0 a 12.0 b |
|
G3 | 0.0 a 11.9 b |
|
G3B3 | 0.0 a 11.4 b |
|
G3MP2 | 0.0 a 10.1 b |
|
G4 | 0.0 a 12.8 b |
|
CBS-Q | 0.0 a 13.0 b |
|
molecular mechanics | MM3 | -105.9 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 | 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 10.7 b |
0.0 a | 0.0 a 9.7 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 9.4 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
0.0 a 9.5 b |
ROHF | 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 | NC |
|||||
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 | 0.0 a | 0.0 a | NC |
|||
BLYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 19.1 b |
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 | NC |
||||
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 | 0.0 a | NC |
||||
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 16.6 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
||
B3LYPultrafine | 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 16.7 b |
|||||||||
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 | 0.0 a | 0.0 a | NC |
||||
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 | 0.0 a | 0.0 a | NC |
||||
M06-2X | 0.0 a | 0.0 a | 0.0 a 10.6 b |
0.0 a | 0.0 a 14.5 b |
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 | ||||||
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 | 0.0 a | 0.0 a | NC |
||||
PBEPBEultrafine | 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 | |||||||||
PBE1PBE | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 17.4 b |
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 | |||||
HSEh1PBE | 0.0 a | 0.0 a 14.9 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 16.3 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 16.6 b |
0.0 a | 0.0 a | |||||
TPSSh | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 16.7 b |
0.0 a | 0.0 a 15.4 b |
0.0 a | 0.0 a | 0.0 a 16.4 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 16.1 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
wB97X-D | 0.0 a | 0.0 a | 0.0 a 14.4 b |
0.0 a | 0.0 a 16.5 b |
0.0 a | 0.0 a 15.3 b |
0.0 a | 0.0 a 15.8 b |
0.0 a | 0.0 a | 0.0 a 15.6 b |
0.0 a -4.9 b |
0.0 a 15.8 b |
0.0 a | 0.0 a | 0.0 a 15.6 b |
0.0 a | |||
B97D3 | 0.0 a | 0.0 a 15.7 b |
0.0 a | 0.0 a | 0.0 a 18.7 b |
0.0 a | 0.0 a 17.9 b |
0.0 a | 0.0 a 18.5 b |
0.0 a | 0.0 a 18.4 b |
0.0 a 18.2 b |
0.0 a | 0.0 a 18.6 b |
0.0 a | 0.0 a | 0.0 a 18.4 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
0.0 a | 0.0 a | 0.0 a 11.1 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 9.9 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
||
MP2=FULL | 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 | NC |
||
ROMP2 | 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 | |||||||
MP3 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||||||
MP4 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||
MP4=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||||
B2PLYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 15.4 b |
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 14.4 b |
0.0 a | 0.0 a | |||||
B2PLYP=FULL | 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 | |||||
Configuration interaction | CID | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||
CISD | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 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 | ||||||||
QCISD(T) | 0.0 a 15.6 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||||
QCISD(T)=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||||
Coupled Cluster | CCD | 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 | ||||||||
CCSD | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||||
CCSD=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||
CCSD(T) | 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 | |||||||||||
CCSD(T)=FULL | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 9.5 b |
||
ROHF | 0.0 a | |||||||||
density functional | LSDA | 0.0 a | ||||||||
BLYP | 0.0 a | |||||||||
B1B95 | 0.0 a | -55031.9 b |
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 16.8 b |
|||
B3LYPultrafine | 0.0 a | |||||||||
B3PW91 | 0.0 a | |||||||||
mPW1PW91 | 0.0 a | |||||||||
M06-2X | 0.0 a | |||||||||
PBEPBE | 0.0 a 18.8 b |
|||||||||
PBEPBEultrafine | 0.0 a | |||||||||
PBE1PBE | 0.0 a | |||||||||
HSEh1PBE | 0.0 a | |||||||||
TPSSh | 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 | |||
B97D3 | 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 | ||
MP2=FULL | 0.0 a | |||||||||
ROMP2 | 0.0 a | |||||||||
MP4 | 0.0 a | |||||||||
MP4=FULL | 0.0 a | |||||||||
B2PLYP | 0.0 a | |||||||||
B2PLYP=FULL | 0.0 a | |||||||||
Quadratic configuration interaction | QCISD(T) | 0.0 a | ||||||||
QCISD(T)=FULL | 0.0 a | |||||||||
Coupled Cluster | CCSD(T) | 0.0 a |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | NC |
||||
MP2FC// B3LYP/6-31G* | NC |
|||||
MP2FC// MP2FC/6-31G* | NC |
NC |
NC |
|||
MP4// HF/6-31G* | NC |
NC |
||||
MP4// B3LYP/6-31G* | NC |
|||||
MP4// MP2/6-31G* | NC |
|||||
Coupled Cluster | CCSD// HF/6-31G* | NC |
NC |
NC |
NC |
|
CCSD(T)// HF/6-31G* | NC |
NC |
||||
CCSD// B3LYP/6-31G* | NC |
NC |
NC |
NC |
||
CCSD(T)// B3LYP/6-31G* | NC |
|||||
CCSD(T)//B3LYP/6-31G(2df,p) | NC |
NC |
||||
CCSD// MP2FC/6-31G* | NC |
NC |
NC |
|||
CCSD(T)// MP2FC/6-31G* | NC |