![]() |
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 | C3H5Cl | 16136848 | 1-chloro-1-propene(Z) | 0.0 | ![]() |
b | C3H5Cl | 16136859 | 1-chloro-1-propene(E) | 3.0 | ![]() |
c | C3H5Cl | 107051 | 1-Propene, 3-chloro- | 9.4 | ![]() |
semi-empirical | AM1 | 0.0 a -2.0 b 9.7 c |
---|---|---|
PM3 | 0.0 a -1.6 b 16.3 c |
|
PM6 | 0.0 a -171.9 b |
|
composite | G1 | 0.0 a 1.0 b 10.6 c |
G2MP2 | 0.0 a 1.3 b 11.6 c |
|
G2 | 0.0 a 1.0 b 11.2 c |
|
G3 | 0.0 a 1.5 b 11.9 c |
|
G3B3 | 0.0 a 1.6 b 11.7 c |
|
G3MP2 | 0.0 a 1.9 b 12.0 c |
|
G4 | 0.0 a 1.6 b 12.0 c |
|
CBS-Q | 0.0 a 1.1 b 10.4 c |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -0.4 b 15.0 c |
0.0 a 0.5 b -6.7 c |
0.0 a -0.2 b 5.4 c |
0.0 a 0.4 b -4.4 c |
0.0 a -0.7 b 5.0 c |
0.0 a -0.6 b 5.0 c |
0.0 a -0.1 b 2.0 c |
0.0 a -0.6 b 0.9 c |
0.0 a -0.5 b 0.6 c |
0.0 a -1.1 b 4.9 c |
0.0 a -0.4 b 2.3 c |
0.0 a -0.0 b |
0.0 a -0.2 b 3.8 c |
0.0 a -0.4 b 2.4 c |
0.0 a -0.2 b -1.0 c |
0.0 a -0.3 b 1.7 c |
0.0 a -0.3 b 6.6 c |
density functional | LSDA | 0.0 a 4.1 b |
0.0 a 7.2 b |
0.0 a 5.5 b |
0.0 a 5.0 b |
0.0 a 3.8 b |
0.0 a 4.1 b |
0.0 a 4.3 b |
0.0 a 4.0 b |
0.0 a 4.4 b |
0.0 a 3.9 b |
0.0 a 5.0 b |
0.0 a 4.7 b |
0.0 a 4.7 b |
||||
BLYP | 0.0 a 0.8 b 17.0 c |
0.0 a 2.1 b -0.8 c |
0.0 a 1.0 b 10.2 c |
0.0 a 1.2 b 1.1 c |
0.0 a 0.3 b 17.2 c |
0.0 a 0.6 b 11.6 c |
0.0 a 0.8 b 9.0 c |
0.0 a 0.5 b 8.4 c |
0.0 a 0.8 b 8.3 c |
0.0 a 0.2 b 12.0 c |
0.0 a 1.2 b 12.4 c |
0.0 a 1.0 b 10.8 c |
||||||
B1B95 | 0.0 a 1.0 b 19.0 c |
0.0 a 2.8 b 15.0 c |
0.0 a 2.3 b 6.2 c |
0.0 a 1.5 b 15.9 c |
0.0 a 1.8 b 13.7 c |
0.0 a 1.4 b 12.5 c |
0.0 a 1.6 b 12.4 c |
0.0 a 1.1 b 16.3 c |
0.0 a 2.2 b 16.2 c |
0.0 a 2.0 b 14.7 c |
0.0 a 2.1 b 12.3 c |
0.0 a 2.1 b 15.3 c |
||||||
B3LYP | 0.0 a 1.0 b 17.2 c |
0.0 a 2.2 b -0.3 c |
0.0 a 1.2 b 11.0 c |
0.0 a 1.4 b 1.9 c |
0.0 a 0.5 b 11.7 c |
0.0 a 0.7 b 11.9 c |
0.0 a 1.0 b 9.3 c |
0.0 a 0.7 b 8.6 c |
0.0 a 0.9 b 8.4 c |
0.0 a 0.3 b 12.2 c |
0.0 a 1.5 b |
0.0 a 1.3 b 12.2 c |
0.0 a 1.1 b 10.8 c |
0.0 a 1.2 b 8.2 c |
0.0 a 1.2 b 9.7 c |
|||
B3LYPultrafine | 0.0 a 0.5 b 11.7 c |
0.0 a 1.2 b 9.7 c |
||||||||||||||||
B3PW91 | 0.0 a 0.6 b 18.2 c |
0.0 a 2.6 b 2.2 c |
0.0 a 1.6 b 13.5 c |
0.0 a 1.6 b 4.9 c |
0.0 a 0.7 b 14.6 c |
0.0 a 1.0 b 14.9 c |
0.0 a 1.4 b 12.8 c |
0.0 a 1.0 b 11.6 c |
0.0 a 1.2 b 11.5 c |
0.0 a 0.6 b 15.2 c |
0.0 a 1.6 b 15.0 c |
0.0 a 1.4 b 13.9 c |
0.0 a 1.5 b |
|||||
mPW1PW91 | 0.0 a 0.9 b 18.6 c |
0.0 a 2.9 b 2.5 c |
0.0 a 1.9 b 13.8 c |
0.0 a 1.9 b 5.2 c |
0.0 a 1.0 b 14.7 c |
0.0 a 1.2 b 15.0 c |
0.0 a 1.6 b 12.7 c |
0.0 a 1.1 b 11.6 c |
0.0 a 1.4 b 11.6 c |
0.0 a 0.9 b 15.3 c |
0.0 a 1.8 b 15.0 c |
0.0 a 1.6 b 14.0 c |
||||||
M06-2X | 0.0 a 2.5 b 11.8 c |
0.0 a 1.6 b |
0.0 a 1.6 b |
0.0 a 2.4 b |
0.0 a 2.4 b |
|||||||||||||
PBEPBE | 0.0 a 1.5 b 20.1 c |
0.0 a 3.5 b 4.2 c |
0.0 a 2.4 b 15.3 c |
0.0 a 2.3 b 6.7 c |
0.0 a 1.4 b 16.8 c |
0.0 a 1.7 b 17.0 c |
0.0 a 1.9 b 14.7 c |
0.0 a 1.6 b 13.7 c |
0.0 a 1.8 b 13.7 c |
0.0 a 1.3 b 17.4 c |
0.0 a 2.2 b 17.6 c |
0.0 a 2.0 b 16.3 c |
0.0 a 2.1 b 15.1 c |
|||||
PBE1PBE | 0.0 a 1.3 b |
|||||||||||||||||
HSEh1PBE | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||
TPSSh | 0.0 a 1.0 b 17.1 c |
0.0 a 1.6 b 14.7 c |
0.0 a 0.9 b 17.3 c |
0.0 a 1.6 b 15.4 c |
||||||||||||||
wB97X-D | 0.0 a 2.1 b 14.7 c |
0.0 a 0.8 b 15.5 c |
0.0 a 1.4 b 13.1 c |
0.0 a 1.3 b 12.3 c |
0.0 a 1.8 b 12.5 c |
0.0 a 1.4 b 13.1 c |
0.0 a 1.5 b 14.2 c |
0.0 a 1.6 b 13.6 c |
||||||||||
B97D3 | 0.0 a 3.3 b 6.4 c |
0.0 a 1.7 b 17.7 c |
0.0 a 2.3 b 15.4 c |
0.0 a 2.2 b 14.7 c |
0.0 a 2.4 b 16.3 c |
0.0 a 2.7 b 14.8 c |
0.0 a 2.4 b 16.3 c |
0.0 a 2.5 b 15.5 c |
||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -0.3 b 15.1 c |
0.0 a 1.5 b 0.6 c |
0.0 a 1.4 b 10.5 c |
0.0 a 0.9 b 1.9 c |
0.0 a 0.5 b 16.4 c |
0.0 a 0.6 b 12.7 c |
0.0 a 0.6 b 13.7 c |
0.0 a 0.4 b 8.7 c |
0.0 a 1.3 b 13.1 c |
0.0 a 1.4 b |
0.0 a 1.2 b 12.7 c |
0.0 a 2.3 b 13.8 c |
0.0 a 2.3 b 6.9 c |
0.0 a 3.0 b 11.8 c |
|||
MP2=FULL | 0.0 a -0.3 b 15.2 c |
0.0 a 1.6 b 0.7 c |
0.0 a 1.4 b 10.6 c |
0.0 a 0.9 b 2.0 c |
0.0 a 0.6 b 16.7 c |
0.0 a 0.7 b 13.1 c |
0.0 a 1.0 b 9.7 c |
0.0 a 0.7 b 9.8 c |
0.0 a 0.5 b 9.1 c |
0.0 a 1.5 b 14.1 c |
0.0 a 1.2 b 13.1 c |
0.0 a 2.1 b 13.9 c |
0.0 a 3.0 b |
|||||
MP3=FULL | 0.0 a 0.4 b 14.6 c |
|||||||||||||||||
MP4 | 0.0 a 1.7 b 0.1 c |
0.0 a 0.5 b 12.0 c |
NC |
|||||||||||||||
B2PLYP | 0.0 a 0.5 b |
0.0 a 0.7 b |
0.0 a 1.5 b 13.8 c |
0.0 a 1.8 b |
||||||||||||||
Configuration interaction | CID | 0.0 a 1.2 b -1.2 c |
0.0 a 0.7 b 8.5 c |
0.0 a 0.8 b 0.5 c |
0.0 a 0.0 b 9.9 c |
0.0 a 0.0 b 6.3 c |
||||||||||||
CISD | 0.0 a 1.3 b -1.3 c |
0.0 a 0.8 b 8.5 c |
0.0 a 0.8 b 0.3 c |
0.0 a 0.1 b 9.9 c |
0.0 a 0.1 b 6.3 c |
|||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 1.3 b -1.3 c |
0.0 a 0.9 b 8.2 c |
0.0 a 0.8 b 0.2 c |
0.0 a 0.3 b 10.6 c |
0.0 a 0.3 b 10.4 c |
0.0 a 0.4 b 7.1 c |
0.0 a 0.2 b 7.2 c |
0.0 a -0.1 b 6.4 c |
0.0 a 0.5 b 10.0 c |
0.0 a 1.3 b |
0.0 a | ||||||
QCISD(T) | 0.0 a 0.4 b 11.1 c |
|||||||||||||||||
Coupled Cluster | CCD | 0.0 a 1.1 b -1.0 c |
0.0 a 0.8 b 8.1 c |
0.0 a 0.6 b 0.7 c |
0.0 a 0.1 b 13.7 c |
0.0 a 0.1 b 10.2 c |
0.0 a 0.3 b 6.9 c |
0.0 a 0.1 b 6.9 c |
0.0 a -0.2 b 6.2 c |
0.0 a 0.4 b 9.8 c |
||||||||
CCSD | 0.0 a 0.2 b 10.4 c |
0.0 a 0.5 b |
0.0 a | |||||||||||||||
CCSD=FULL | 0.0 a 0.3 b |
0.0 a 0.7 b |
0.0 a 0.9 b |
|||||||||||||||
CCSD(T) | 0.0 a 0.3 b 11.1 c |
|||||||||||||||||
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 | 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 -1.5 b -9.7 c |
0.0 a -2.1 b -1.2 c |
0.0 a 0.6 b -8.4 c |
0.0 a -0.1 b 0.4 c |
0.0 a 1.5 b -8.7 c |
0.0 a 1.8 b -8.6 c |
0.0 a -0.3 b 7.4 c |
||
density functional | B1B95 | 0.0 a 0.1 b 3.1 c |
0.0 a -0.5 b 12.1 c |
|||||||
B3LYP | 0.0 a -0.2 b -3.1 c |
0.0 a -0.8 b 6.3 c |
0.0 a 1.6 b -1.0 c |
0.0 a 1.0 b 8.1 c |
0.0 a 2.5 b -0.2 c |
0.0 a 2.7 b 0.1 c |
0.0 a 1.2 b 15.0 c |
|||
PBEPBE | 0.0 a 2.2 b 19.0 c |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a -1.2 b -3.7 c |
0.0 a -0.6 b 7.0 c |
0.0 a 0.4 b -3.9 c |
0.0 a 0.9 b 6.9 c |
0.0 a 2.1 b -1.4 c |
0.0 a 2.0 b -3.5 c |
0.0 a 2.5 b 13.9 c |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 1.8 b 11.8 c |
0.0 a 1.9 b 12.0 c |
||
MP2FC// B3LYP/6-31G* | 0.0 a 2.0 b |
0.0 a 1.2 b 13.5 c |
0.0 a 2.1 b 12.3 c |
||
MP2FC// MP2FC/6-31G* | 0.0 a 2.2 b 11.3 c |
0.0 a 2.2 b 6.3 c |
|||
MP4// HF/6-31G* | 0.0 a 1.5 b 10.5 c |
0.0 a 1.6 b 10.6 c |
|||
MP4// B3LYP/6-31G* | 0.0 a 0.9 b 12.5 c |
0.0 a 1.8 b 10.7 c |
|||
MP4// MP2/6-31G* | 0.0 a 1.8 b 9.9 c |
||||
Coupled Cluster | CCSD// B3LYP/6-31G* | 0.0 a 1.1 b |
|||
CCSD(T)// B3LYP/6-31G* | 0.0 a 1.4 b |
||||
CCSD(T)//B3LYP/6-31G(2df,p) | NC |
||||
CCSD// MP2FC/6-31G* | 0.0 a 1.3 b 3.5 c |
||||
CCSD(T)// MP2FC/6-31G* | 0.0 a 1.6 b |