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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 | ![]() |
|
b | C3H7 | 2143615 | n-Propyl radical | ![]() |
composite | CBS-Q | 0.0 a 13.3 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-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 16.0 b |
0.0 a 9.0 b |
0.0 a 9.0 b |
0.0 a 12.5 b |
0.0 a 11.1 b |
0.0 a 11.0 b |
0.0 a 10.0 b |
0.0 a 10.4 b |
0.0 a 10.1 b |
0.0 a 11.7 b |
0.0 a 9.8 b |
0.0 a 9.8 b |
0.0 a 10.7 b |
0.0 a 9.9 b |
0.0 a 9.9 b |
0.0 a 9.0 b |
0.0 a 9.8 b |
0.0 a 9.9 b |
0.0 a 9.8 b |
ROHF | 0.0 a 8.1 b |
0.0 a 8.1 b |
0.0 a 11.1 b |
0.0 a 11.9 b |
0.0 a 11.8 b |
0.0 a 10.7 b |
0.0 a 11.3 b |
0.0 a 9.7 b |
0.0 a 9.5 b |
0.0 a 9.3 b |
0.0 a 11.7 b |
0.0 a 11.0 b |
0.0 a 8.7 b |
0.0 a 9.5 b |
||||||
density functional | LSDA | 0.0 a 25.4 b |
0.0 a 21.7 b |
0.0 a 21.7 b |
0.0 a 24.0 b |
0.0 a 23.5 b |
0.0 a 23.4 b |
0.0 a 22.1 b |
0.0 a 22.5 b |
0.0 a 22.6 b |
0.0 a 23.0 b |
0.0 a 22.7 b |
0.0 a 22.2 b |
0.0 a 22.9 b |
0.0 a 22.5 b |
0.0 a 21.6 b |
0.0 a 22.6 b |
|||
BLYP | 0.0 a 21.1 b |
0.0 a 17.4 b |
0.0 a 17.4 b |
0.0 a 20.1 b |
0.0 a 19.5 b |
0.0 a 19.5 b |
0.0 a 18.4 b |
0.0 a 19.0 b |
0.0 a 18.9 b |
0.0 a 20.4 b |
0.0 a 19.0 b |
0.0 a 18.7 b |
0.0 a 19.0 b |
0.0 a 19.1 b |
0.0 a 17.6 b |
0.0 a 19.0 b |
||||
B1B95 | 0.0 a 22.0 b |
0.0 a 16.4 b |
0.0 a 16.4 b |
0.0 a 19.4 b |
0.0 a 19.0 b |
0.0 a 19.1 b |
0.0 a 17.7 b |
0.0 a 18.2 b |
0.0 a 18.2 b |
0.0 a 18.7 b |
0.0 a 17.4 b |
0.0 a 17.5 b |
0.0 a 18.9 b |
0.0 a 17.5 b |
0.0 a 16.6 b |
0.0 a 17.3 b |
||||
B3LYP | 0.0 a 20.3 b |
0.0 a 15.9 b |
0.0 a 15.9 b |
0.0 a 18.9 b |
0.0 a 18.1 b |
0.0 a 18.1 b |
0.0 a 17.0 b |
0.0 a 17.6 b |
0.0 a 17.4 b |
0.0 a 19.2 b |
0.0 a 19.1 b |
0.0 a 17.2 b |
0.0 a 17.5 b |
0.0 a 17.4 b |
0.0 a 17.4 b |
0.0 a 16.0 b |
0.0 a 17.4 b |
0.0 a 17.4 b |
||
B3LYPultrafine | 0.0 a 15.9 b |
0.0 a 18.1 b |
0.0 a 18.0 b |
0.0 a 17.0 b |
0.0 a 17.6 b |
0.0 a 17.6 b |
0.0 a 17.3 b |
0.0 a 17.2 b |
0.0 a 17.6 b |
0.0 a 17.4 b |
0.0 a 16.1 b |
0.0 a 17.4 b |
||||||||
B3PW91 | 0.0 a 21.0 b |
0.0 a 15.8 b |
0.0 a 15.8 b |
0.0 a 19.0 b |
0.0 a 18.2 b |
0.0 a 18.3 b |
0.0 a 17.2 b |
0.0 a 17.6 b |
0.0 a 17.5 b |
0.0 a 19.4 b |
0.0 a 17.4 b |
0.0 a 17.3 b |
0.0 a 17.8 b |
0.0 a 17.5 b |
0.0 a 16.3 b |
0.0 a 17.5 b |
||||
mPW1PW91 | 0.0 a 20.6 b |
0.0 a 15.2 b |
0.0 a 15.1 b |
0.0 a 18.4 b |
0.0 a 17.7 b |
0.0 a 17.7 b |
0.0 a 16.6 b |
0.0 a 17.0 b |
0.0 a 17.0 b |
0.0 a 19.0 b |
0.0 a 16.8 b |
0.0 a 16.8 b |
0.0 a 17.4 b |
0.0 a 17.0 b |
0.0 a 15.8 b |
0.0 a 16.9 b |
||||
M06-2X | 0.0 a 18.3 b |
0.0 a 11.0 b |
0.0 a 15.7 b |
0.0 a 15.1 b |
0.0 a 14.9 b |
0.0 a 14.0 b |
0.0 a 14.3 b |
0.0 a 14.0 b |
0.0 a 14.7 b |
0.0 a 13.8 b |
0.0 a 14.8 b |
0.0 a 14.3 b |
0.0 a 13.6 b |
0.0 a 14.6 b |
||||||
PBEPBE | 0.0 a 22.4 b |
0.0 a 17.5 b |
0.0 a 17.5 b |
0.0 a 20.8 b |
0.0 a 21.5 b |
0.0 a 21.8 b |
0.0 a 20.6 b |
0.0 a 20.8 b |
0.0 a 19.6 b |
0.0 a 21.4 b |
0.0 a 19.3 b |
0.0 a 19.2 b |
0.0 a 19.8 b |
0.0 a 19.4 b |
0.0 a 18.3 b |
0.0 a 19.3 b |
||||
PBEPBEultrafine | 0.0 a 17.6 b |
0.0 a 21.5 b |
0.0 a 20.1 b |
0.0 a 19.0 b |
0.0 a 19.5 b |
0.0 a 19.6 b |
0.0 a 19.3 b |
0.0 a 19.1 b |
0.0 a 19.8 b |
0.0 a 19.5 b |
0.0 a 18.3 b |
0.0 a 19.3 b |
||||||||
PBE1PBE | 0.0 a 20.8 b |
0.0 a 15.4 b |
0.0 a 15.4 b |
0.0 a 18.7 b |
0.0 a 17.9 b |
0.0 a 17.9 b |
0.0 a 16.9 b |
0.0 a 17.2 b |
0.0 a 17.2 b |
0.0 a 17.4 b |
0.0 a 17.0 b |
0.0 a 16.9 b |
0.0 a 17.6 b |
0.0 a 17.2 b |
0.0 a 16.0 b |
0.0 a 17.0 b |
||||
HSEh1PBE | 0.0 a 20.7 b |
0.0 a 15.4 b |
0.0 a 15.4 b |
0.0 a 18.6 b |
0.0 a 17.9 b |
0.0 a 17.9 b |
0.0 a 16.8 b |
0.0 a 17.2 b |
0.0 a 17.2 b |
0.0 a 17.4 b |
0.0 a 17.0 b |
0.0 a 16.9 b |
0.0 a 17.6 b |
0.0 a 17.1 b |
0.0 a 15.9 b |
0.0 a 17.0 b |
||||
TPSSh | 0.0 a 19.7 b |
0.0 a 14.1 b |
0.0 a 17.7 b |
0.0 a 17.0 b |
0.0 a 17.1 b |
0.0 a 15.9 b |
0.0 a 16.3 b |
0.0 a 16.3 b |
0.0 a 16.7 b |
0.0 a 16.3 b |
0.0 a 16.2 b |
0.0 a 16.8 b |
0.0 a 16.5 b |
0.0 a 16.4 b |
0.0 a 15.2 b |
0.0 a 16.4 b |
0.0 a 16.3 b |
|||
wB97X-D | 0.0 a 19.8 b |
0.0 a 15.1 b |
0.0 a 15.2 b |
0.0 a 17.5 b |
0.0 a 16.8 b |
0.0 a 16.9 b |
0.0 a 15.8 b |
0.0 a 16.4 b |
0.0 a 16.3 b |
0.0 a 16.6 b |
0.0 a 16.1 b |
0.0 a 16.2 b |
0.0 a -4.3 b |
0.0 a 16.3 b |
0.0 a 16.3 b |
0.0 a 15.4 b |
0.0 a 16.1 b |
|||
B97D3 | 0.0 a 20.5 b |
0.0 a 16.0 b |
0.0 a 16.0 b |
0.0 a 19.9 b |
0.0 a 19.1 b |
0.0 a 19.1 b |
0.0 a 18.4 b |
0.0 a 19.0 b |
0.0 a 19.1 b |
0.0 a 18.7 b |
0.0 a 18.9 b |
0.0 a 18.8 b |
0.0 a 19.7 b |
0.0 a 19.1 b |
0.0 a 18.8 b |
0.0 a 18.9 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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 15.1 b |
0.0 a 9.1 b |
0.0 a 9.1 b |
0.0 a 11.9 b |
0.0 a 11.7 b |
0.0 a 11.5 b |
0.0 a 10.6 b |
0.0 a 13.0 b |
0.0 a 11.1 b |
0.0 a 10.4 b |
0.0 a 11.0 b |
0.0 a 10.9 b |
0.0 a 9.4 b |
0.0 a 10.7 b |
|||||
MP2=FULL | 0.0 a 15.1 b |
0.0 a 9.1 b |
0.0 a 9.1 b |
0.0 a 12.0 b |
0.0 a 12.5 b |
0.0 a 11.8 b |
0.0 a 10.8 b |
0.0 a 11.6 b |
0.0 a 10.7 b |
0.0 a 11.4 b |
0.0 a 11.5 b |
0.0 a 10.4 b |
0.0 a 11.1 b |
0.0 a 10.7 b |
0.0 a 11.6 b |
0.0 a 9.5 b |
0.0 a 10.5 b |
0.0 a 11.6 b |
||
ROMP2 | 0.0 a 15.4 b |
0.0 a 9.5 b |
0.0 a 9.5 b |
0.0 a 12.4 b |
0.0 a 12.9 b |
0.0 a 11.2 b |
0.0 a 12.1 b |
0.0 a 11.1 b |
0.0 a 12.1 b |
0.0 a 11.0 b |
0.0 a 11.5 b |
0.0 a 10.1 b |
||||||||
MP3 | 0.0 a 13.0 b |
0.0 a 12.2 b |
0.0 a 10.9 b |
0.0 a 11.5 b |
||||||||||||||||
MP4 | 0.0 a 9.8 b |
0.0 a 13.2 b |
0.0 a 11.2 b |
0.0 a 10.9 b |
0.0 a 11.7 b |
0.0 a 11.6 b |
||||||||||||||
MP4=FULL | 0.0 a 9.8 b |
0.0 a 13.3 b |
0.0 a 11.4 b |
0.0 a 11.8 b |
0.0 a 10.0 b |
|||||||||||||||
B2PLYP | 0.0 a 18.2 b |
0.0 a 13.2 b |
0.0 a 13.2 b |
0.0 a 16.2 b |
0.0 a 15.8 b |
0.0 a 15.6 b |
0.0 a 14.6 b |
0.0 a 15.3 b |
0.0 a 14.8 b |
0.0 a 15.3 b |
0.0 a 14.9 b |
0.0 a 14.6 b |
0.0 a 15.1 b |
0.0 a 15.0 b |
0.0 a 13.6 b |
|||||
B2PLYP=FULL | 0.0 a 18.2 b |
0.0 a 13.2 b |
0.0 a 13.2 b |
0.0 a 16.2 b |
0.0 a 15.8 b |
0.0 a 15.6 b |
0.0 a 14.7 b |
0.0 a 15.3 b |
0.0 a 14.9 b |
0.0 a 15.3 b |
0.0 a 15.1 b |
0.0 a 14.6 b |
0.0 a 15.2 b |
0.0 a 14.9 b |
0.0 a 13.6 b |
0.0 a 14.8 b |
||||
B2PLYP=FULLultrafine | 0.0 a 18.2 b |
0.0 a 13.2 b |
0.0 a 13.2 b |
0.0 a 16.2 b |
0.0 a 15.6 b |
0.0 a 14.7 b |
0.0 a 15.3 b |
0.0 a 14.9 b |
0.0 a 15.3 b |
0.0 a 15.1 b |
0.0 a 14.7 b |
0.0 a 13.6 b |
||||||||
Configuration interaction | CID | 0.0 a 9.4 b |
0.0 a 9.4 b |
0.0 a 12.4 b |
0.0 a 12.4 b |
0.0 a 11.4 b |
0.0 a 10.9 b |
|||||||||||||
CISD | 0.0 a 9.6 b |
0.0 a 9.6 b |
0.0 a 12.7 b |
0.0 a 12.7 b |
0.0 a 11.7 b |
0.0 a 11.2 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-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 10.0 b |
0.0 a 10.0 b |
0.0 a 13.0 b |
0.0 a 13.5 b |
0.0 a 12.5 b |
0.0 a 11.5 b |
0.0 a 12.6 b |
0.0 a 11.3 b |
0.0 a 12.5 b |
0.0 a 11.2 b |
0.0 a 11.8 b |
0.0 a 10.2 b |
|||||||
QCISD(T) | 0.0 a 15.8 b |
0.0 a 12.7 b |
0.0 a 12.2 b |
0.0 a 11.2 b |
0.0 a 12.0 b |
|||||||||||||||
QCISD(T)=FULL | 0.0 a 13.6 b |
0.0 a 11.7 b |
0.0 a 12.1 b |
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Coupled Cluster | CCD | 0.0 a 9.4 b |
0.0 a 9.4 b |
0.0 a 12.4 b |
0.0 a 12.7 b |
0.0 a 11.8 b |
0.0 a 10.8 b |
0.0 a 11.7 b |
0.0 a 10.7 b |
0.0 a 11.7 b |
0.0 a 10.5 b |
0.0 a 11.1 b |
0.0 a 9.4 b |
|||||||
CCSD | 0.0 a 14.6 b |
0.0 a 12.3 b |
0.0 a 11.1 b |
0.0 a 11.7 b |
||||||||||||||||
CCSD=FULL | 0.0 a 13.4 b |
0.0 a 12.0 b |
0.0 a 11.1 b |
0.0 a 11.8 b |
0.0 a 10.1 b |
|||||||||||||||
CCSD(T) | 0.0 a 14.4 b |
0.0 a 13.4 b |
0.0 a 11.6 b |
0.0 a 12.6 b |
0.0 a 11.4 b |
0.0 a 12.4 b |
0.0 a 11.9 b |
|||||||||||||
CCSD(T)=FULL | 0.0 a 13.6 b |
0.0 a 11.5 b |
0.0 a 12.1 b |
0.0 a 10.4 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 | 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 9.4 b |
0.0 a 8.0 b |
0.0 a 10.7 b |
0.0 a 9.5 b |
0.0 a 10.6 b |
0.0 a 10.6 b |
0.0 a 9.8 b |
||
ROHF | 0.0 a 9.5 b |
|||||||||
density functional | BLYP | 0.0 a 18.9 b |
||||||||
B1B95 | 0.0 a 15.8 b |
0.0 a 17.5 b |
||||||||
B3LYP | 0.0 a 15.8 b |
0.0 a 14.6 b |
0.0 a 16.7 b |
0.0 a 15.7 b |
0.0 a 17.0 b |
0.0 a 17.0 b |
0.0 a 17.4 b |
|||
B3LYPultrafine | 0.0 a 17.3 b |
|||||||||
B3PW91 | 0.0 a 17.5 b |
|||||||||
mPW1PW91 | 0.0 a 16.9 b |
|||||||||
M06-2X | 0.0 a 14.3 b |
|||||||||
PBEPBE | 0.0 a 19.3 b |
|||||||||
PBEPBEultrafine | 0.0 a 19.3 b |
|||||||||
PBE1PBE | 0.0 a 17.0 b |
|||||||||
HSEh1PBE | 0.0 a 17.0 b |
|||||||||
TPSSh | 0.0 a 16.4 b |
|||||||||
wB97X-D | 0.0 a 13.7 b |
0.0 a 15.9 b |
0.0 a 15.4 b |
0.0 a 15.4 b |
0.0 a 15.4 b |
0.0 a 16.3 b |
||||
B97D3 | 0.0 a 18.9 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 7.7 b |
0.0 a 8.4 b |
0.0 a 9.3 b |
0.0 a 10.0 b |
0.0 a 8.6 b |
0.0 a 8.6 b |
0.0 a 10.8 b |
||
MP2=FULL | 0.0 a 10.9 b |
|||||||||
ROMP2 | 0.0 a 11.6 b |
|||||||||
MP4=FULL | 0.0 a 11.6 b |
|||||||||
B2PLYP | 0.0 a 14.9 b |
|||||||||
B2PLYP=FULL | 0.0 a 14.9 b |
|||||||||
B2PLYP=FULLultrafine | 0.0 a 14.9 b |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 10.8 b |
0.0 a 9.7 b |
||
MP2FC// B3LYP/6-31G* | 0.0 a 11.9 b |
0.0 a 11.2 b |
|||
Coupled Cluster | CCSD(T)// HF/6-31G* | 0.0 a 10.5 b |
0.0 a 8.7 b |