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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 | CH2CHCH3 | 115071 | Propene | 0.0 | ![]() |
b | C3H6 | 75194 | Cyclopropane | 33.6 | ![]() |
semi-empirical | AM1 | 0.0 a 53.7 b |
---|---|---|
PM3 | 0.0 a 47.9 b |
|
PM6 | 0.0 a | |
MNDOd | 0.0 a 26.1 b |
|
composite | G1 | 0.0 a 42.4 b |
G2MP2 | 0.0 a 38.8 b |
|
G2 | 0.0 a 39.4 b |
|
G3 | 0.0 a 41.1 b |
|
G3B3 | 0.0 a 40.7 b |
|
G3MP2 | 0.0 a 43.2 b |
|
G4 | 0.0 a 38.5 b |
|
CBS-Q | 0.0 a -188.7 b |
|
molecular mechanics | MM3 | 0.0 a 148.8 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | Sadlej_pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 43.2 b |
0.0 a 43.2 b |
NC |
||||||||||||||||
density functional | LSDA | 0.0 a 10.4 b |
0.0 a 10.4 b |
0.0 a 12.6 b |
0.0 a 10.9 b |
|||||||||||||||
BLYP | 0.0 a 47.4 b |
0.0 a 47.3 b |
||||||||||||||||||
B1B95 | 0.0 a 17.3 b |
0.0 a 17.3 b |
||||||||||||||||||
B3LYP | 0.0 a 39.9 b |
0.0 a 39.9 b |
NC |
|||||||||||||||||
B3LYPultrafine | 0.0 a 5.6 b |
0.0 a 56.5 b |
0.0 a 51.6 b |
0.0 a 39.5 b |
0.0 a 39.9 b |
|||||||||||||||
B3PW91 | b |
b |
b |
b |
b |
b |
b |
0.0 a 23.8 b |
b |
b |
0.0 a 24.1 b |
|||||||||
mPW1PW91 | 0.0 a 21.0 b |
0.0 a 21.2 b |
||||||||||||||||||
M06-2X | 0.0 a 17.8 b |
|||||||||||||||||||
PBEPBE | 0.0 a 24.7 b |
0.0 a 24.9 b |
NC |
|||||||||||||||||
PBEPBEultrafine | 0.0 a -0.8 b |
0.0 a 43.2 b |
0.0 a 38.8 b |
0.0 a 25.1 b |
0.0 a 24.8 b |
|||||||||||||||
PBE1PBE | 0.0 a 18.1 b |
|||||||||||||||||||
HSEh1PBE | 0.0 a 19.7 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | Sadlej_pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 23.8 b |
0.0 a 24.2 b |
NC |
||||||||||||||||
MP2=FULL | 0.0 a 22.0 b |
0.0 a | NC |
|||||||||||||||||
MP3 | 0.0 a 26.4 b |
0.0 a 64.2 b |
0.0 a 64.2 b |
0.0 a 56.8 b |
b |
0.0 a 26.5 b |
b |
0.0 a 29.0 b |
0.0 a 27.7 b |
0.0 a 26.0 b |
b |
0.0 a 29.8 b |
b |
b |
b |
0.0 a 34.3 b |
0.0 a 31.2 b |
|||
MP3=FULL | b |
b |
||||||||||||||||||
MP4 | 0.0 a 30.8 b |
b |
0.0 a 70.6 b |
0.0 a 63.8 b |
b |
0.0 a 31.6 b |
0.0 a 33.7 b |
0.0 a 32.9 b |
b |
0.0 a 29.5 b |
b |
0.0 a 32.4 b |
b |
b |
b |
b |
b |
|||
MP4=FULL | 0.0 a 30.6 b |
b |
0.0 a 70.5 b |
0.0 a 63.7 b |
b |
0.0 a 31.2 b |
0.0 a 33.3 b |
0.0 a 31.9 b |
b |
0.0 a 24.9 b |
b |
0.0 a 30.9 b |
0.0 a 35.6 b |
b |
0.0 a 31.8 b |
b |
b |
|||
Configuration interaction | CID | 0.0 a 22.0 b |
b |
b |
b |
b |
0.0 a 24.8 b |
0.0 a 27.8 b |
b |
0.0 a 26.9 b |
0.0 a 23.9 b |
b |
0.0 a 27.5 b |
0.0 a 31.6 b |
b |
b |
0.0 a 31.5 b |
0.0 a 28.8 b |
||
CISD | 0.0 a 22.1 b |
b |
b |
b |
0.0 a | 0.0 a 29.0 b |
b |
0.0 a 28.0 b |
0.0 a 24.9 b |
b |
0.0 a 28.4 b |
0.0 a 32.6 b |
b |
b |
0.0 a 32.1 b |
0.0 a 29.6 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | Sadlej_pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 36.5 b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
0.0 a 33.3 b |
b |
b |
b |
b |
b |
0.0 a | |
QCISD(T) | 0.0 a 36.1 b |
0.0 a 73.6 b |
0.0 a 73.6 b |
0.0 a 67.1 b |
b |
0.0 a 34.0 b |
0.0 a 36.0 b |
b |
0.0 a 33.8 b |
0.0 a 31.7 b |
b |
0.0 a 34.5 b |
b |
b |
b |
b |
b |
|||
QCISD(TQ) | 0.0 a 36.4 b |
0.0 a 73.3 b |
0.0 a 73.3 b |
0.0 a 66.8 b |
0.0 a 34.7 b |
0.0 a 34.1 b |
0.0 a 36.0 b |
0.0 a 35.3 b |
0.0 a 34.0 b |
b |
0.0 a 38.7 b |
0.0 a 39.1 b |
b |
|||||||
Coupled Cluster | CCD | 0.0 a 36.4 b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
0.0 a 30.8 b |
b |
b |
b |
b |
b |
||
CCSD | 0.0 a 36.5 b |
0.0 a 71.7 b |
0.0 a 71.7 b |
0.0 a 64.9 b |
b |
b |
b |
b |
b |
b |
b |
0.0 a 32.9 b |
b |
b |
b |
b |
b |
|||
CCSD=FULL | 0.0 a 36.3 b |
0.0 a 71.6 b |
0.0 a 71.6 b |
0.0 a 64.8 b |
b |
0.0 a 31.0 b |
0.0 a 33.3 b |
0.0 a 32.4 b |
0.0 a 30.9 b |
b |
b |
0.0 a | b |
b |
b |
|||||
CCSD(T) | 0.0 a 36.1 b |
0.0 a 73.5 b |
0.0 a 73.5 b |
0.0 a 66.9 b |
b |
b |
b |
b |
b |
b |
b |
0.0 a 34.4 b |
b |
b |
b |
b |
b |
|||
CCSD(T)=FULL | 0.0 a 35.9 b |
0.0 a 73.4 b |
0.0 a 73.4 b |
0.0 a 66.8 b |
b |
0.0 a 33.4 b |
0.0 a 35.5 b |
0.0 a 34.2 b |
0.0 a 32.6 b |
0.0 a 26.9 b |
b |
0.0 a 32.8 b |
b |
b |
b |
b |
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | Sadlej_pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | b |
||||||||
density functional | LSDA | 0.0 a 16.2 b |
0.0 a 0.2 b |
0.0 a 25.1 b |
0.0 a 10.8 b |
0.0 a 22.9 b |
0.0 a 22.9 b |
|||
BLYP | 0.0 a 48.5 b |
0.0 a 36.4 b |
0.0 a 56.9 b |
0.0 a 46.9 b |
0.0 a 56.1 b |
0.0 a 56.0 b |
||||
B1B95 | 0.0 a 18.7 b |
0.0 a 2.0 b |
0.0 a 26.2 b |
0.0 a 11.9 b |
0.0 a 31.2 b |
0.0 a 31.2 b |
||||
B3LYPultrafine | 0.0 a 42.6 b |
0.0 a 29.0 b |
0.0 a 50.6 b |
0.0 a 39.5 b |
0.0 a 50.2 b |
0.0 a 50.2 b |
||||
B3PW91 | 0.0 a 27.4 b |
0.0 a 12.1 b |
0.0 a 35.4 b |
0.0 a 22.4 b |
0.0 a 36.4 b |
0.0 a 36.4 b |
||||
mPW1PW91 | 0.0 a 24.7 b |
0.0 a 8.9 b |
0.0 a 32.6 b |
0.0 a 19.3 b |
0.0 a 34.0 b |
0.0 a 33.9 b |
||||
M06-2X | 0.0 a 15.2 b |
0.0 a -2.0 b |
0.0 a 24.1 b |
0.0 a 9.2 b |
0.0 a 31.7 b |
0.0 a 31.6 b |
||||
PBEPBE | 0.0 a 27.5 b |
0.0 a 12.7 b |
0.0 a 36.2 b |
0.0 a 23.1 b |
0.0 a 36.9 b |
0.0 a 36.8 b |
||||
PBEPBEultrafine | 0.0 a 27.5 b |
0.0 a 12.7 b |
0.0 a 36.3 b |
0.0 a 23.1 b |
0.0 a 37.0 b |
0.0 a 36.9 b |
||||
PBE1PBE | 0.0 a 22.5 b |
0.0 a 6.1 b |
0.0 a 30.3 b |
0.0 a 16.3 b |
0.0 a 32.0 b |
0.0 a 32.0 b |
||||
HSEh1PBE | 0.0 a 24.1 b |
0.0 a 7.6 b |
0.0 a 31.8 b |
0.0 a 17.6 b |
0.0 a 33.7 b |
0.0 a 33.7 b |
||||
Moller Plesset perturbation | MP2=FULL | 0.0 a 46.3 b |
0.0 a 15.3 b |
0.0 a 50.9 b |
0.0 a 24.2 b |
0.0 a 56.5 b |
0.0 a 56.5 b |
|||
MP3 | 0.0 a 46.7 b |
0.0 a 20.4 b |
0.0 a 51.1 b |
0.0 a 29.2 b |
0.0 a 56.2 b |
0.0 a 56.1 b |
||||
MP4 | 0.0 a 51.5 b |
0.0 a 23.9 b |
0.0 a 55.7 b |
0.0 a 32.3 b |
0.0 a 61.5 b |
0.0 a 61.4 b |
||||
MP4=FULL | 0.0 a 51.5 b |
0.0 a 23.9 b |
0.0 a 55.7 b |
0.0 a 32.3 b |
0.0 a 61.3 b |
0.0 a 61.2 b |
||||
Configuration interaction | CID | 0.0 a 46.9 b |
0.0 a 19.6 b |
0.0 a 50.9 b |
0.0 a 28.4 b |
0.0 a 56.4 b |
0.0 a 56.3 b |
|||
CISD | 0.0 a 48.2 b |
0.0 a 20.9 b |
0.0 a 51.8 b |
0.0 a 29.5 b |
0.0 a 57.6 b |
0.0 a 57.5 b |
||||
Quadratic configuration interaction | QCISD | 0.0 a 54.6 b |
0.0 a 25.7 b |
0.0 a 58.3 b |
0.0 a 33.9 b |
0.0 a 64.1 b |
0.0 a 64.0 b |
|||
QCISD(T) | 0.0 a 55.6 b |
0.0 a 26.9 b |
0.0 a 59.1 b |
0.0 a 34.9 b |
0.0 a 64.9 b |
0.0 a 64.7 b |
||||
QCISD(TQ) | 0.0 a 55.8 b |
0.0 a 27.2 b |
0.0 a 59.2 b |
0.0 a 35.1 b |
0.0 a 64.9 b |
0.0 a 64.7 b |
||||
Coupled Cluster | CCD | 0.0 a 51.6 b |
0.0 a 22.5 b |
0.0 a 56.0 b |
0.0 a 31.2 b |
0.0 a 61.3 b |
0.0 a 61.2 b |
|||
CCSD | 0.0 a 54.3 b |
0.0 a 25.1 b |
0.0 a 58.0 b |
0.0 a 33.4 b |
0.0 a 63.7 b |
0.0 a 63.6 b |
||||
CCSD=FULL | 0.0 a 54.3 b |
0.0 a 25.1 b |
0.0 a 58.0 b |
0.0 a 33.4 b |
0.0 a 63.6 b |
0.0 a 63.4 b |
||||
CCSD(T) | 0.0 a 55.7 b |
0.0 a 26.8 b |
0.0 a 59.2 b |
0.0 a 34.7 b |
0.0 a 64.9 b |
0.0 a 64.7 b |
||||
CCSD(T)=FULL | 0.0 a 55.7 b |
0.0 a 26.8 b |
0.0 a 59.2 b |
0.0 a 34.7 b |
0.0 a 64.7 b |
0.0 a 64.5 b |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 22.8 b |
0.0 a 25.3 b |
0.0 a 23.0 b |
0.0 a 27.1 b |
0.0 a 24.4 b |
0.0 a 23.0 b |
MP2FC// B3LYP/6-31G* | 0.0 a 12.8 b |
0.0 a 26.1 b |
0.0 a 23.6 b |
0.0 a 27.9 b |
0.0 a 25.0 b |
0.0 a 23.6 b |
|
MP2FC// MP2FC/6-31G* | 0.0 a 24.7 b |
0.0 a 28.1 b |
0.0 a 24.9 b |
0.0 a 30.2 b |
0.0 a 24.9 b |
||
MP4// HF/6-31G* | 0.0 a 31.4 b |
0.0 a 33.9 b |
0.0 a 32.0 b |
0.0 a 32.0 b |
|||
MP4// B3LYP/6-31G* | 0.0 a 35.1 b |
0.0 a 32.4 b |
0.0 a 32.4 b |
||||
MP4// MP2/6-31G* | 0.0 a 33.0 b |
0.0 a 34.0 b |
0.0 a 34.0 b |
||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 32.2 b |
0.0 a 35.1 b |
0.0 a 32.9 b |
0.0 a 35.9 b |
0.0 a 32.9 b |
|
CCSD(T)// HF/6-31G* | 0.0 a 33.4 b |
0.0 a 36.8 b |
0.0 a 34.0 b |
0.0 a 37.3 b |
0.0 a 34.0 b |
||
CCSD// B3LYP/6-31G* | 0.0 a 22.1 b |
0.0 a 35.6 b |
0.0 a 33.2 b |
0.0 a | 0.0 a 33.2 b |
||
CCSD(T)// B3LYP/6-31G* | 0.0 a 22.5 b |
0.0 a 37.5 b |
0.0 a 34.4 b |
0.0 a | 0.0 a 34.4 b |
||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a 34.2 b |
0.0 a 34.2 b |
|||||
CCSD// MP2FC/6-31G* | 0.0 a 33.7 b |
0.0 a 37.7 b |
0.0 a 34.4 b |
0.0 a 38.7 b |
0.0 a 34.4 b |
||
CCSD(T)// MP2FC/6-31G* | 0.0 a 35.4 b |
0.0 a 39.8 b |
0.0 a 36.0 b |
0.0 a 40.5 b |
0.0 a 36.0 b |