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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 | C4H6O2 | 107937 | Crotonic Acid | ![]() |
|
b | C4H6O2 | 96480 | γ–Butyrolactone | 0.0 | ![]() |
c | C4H6O2 | 96333 | 2-Propenoic acid, methyl ester | 33.5 | ![]() |
d | C4H6O2 | 431038 | 2,3-Butanedione | 39.7 | ![]() |
semi-empirical | AM1 | 0.0 b -173.8 c 555.7 d |
---|---|---|
PM3 | -225.7 a 0.0 b -151.4 c -210.0 d |
|
PM6 | -304.9 c 104.9 d |
|
MNDOd | -287.2 c |
|
composite | G1 | 5.3 a 0.0 b 54.5 c 26.4 d |
G2MP2 | 6.1 a 0.0 b 56.7 c 26.0 d |
|
G2 | 5.4 a 0.0 b 56.5 c 25.5 d |
|
G3 | 2.8 a 0.0 b 55.7 c 26.6 d |
|
G3B3 | 2.7 a 0.0 b 55.3 c 26.7 d |
|
G3MP2 | 0.0 b 54.0 c 25.6 d |
|
G4 | 3.0 a 0.0 b 55.9 c -12.5 d |
|
CBS-Q | 1.2 a 0.0 b -238.4 d |
|
molecular mechanics | MM3 | -310.4 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
c |
a c d |
a c d |
a c d |
a c d |
c d |
NC |
NC NC NC |
density functional | LSDA | NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | NC | NC NC |
NC NC |
||||||
BLYP | a c d |
a d |
a d |
a c d |
a c d |
a c d |
a c d |
a d |
a c d |
a c d |
a | a c d |
a c d |
c |
NC |
||||
B1B95 | a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a | a c d |
a c d |
a d |
d |
NC |
|||
B3LYP | a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
c |
a c d |
a c d |
a c d |
a c d |
a c d |
NC |
||
B3LYPultrafine | a c d |
a c d |
|||||||||||||||||
B3PW91 | a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a | a c d |
a c d |
c |
NC |
||||
mPW1PW91 | a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a | a c d |
a c d |
a c |
NC |
||||
M06-2X | a | a | a d |
a | a c d |
a | a | a | a | a | a | a | a | a | |||||
PBEPBE | a c d |
a c |
a c |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a | a c d |
a c d |
a c |
NC |
||||
PBEPBEultrafine | c |
||||||||||||||||||
PBE1PBE | a | a | a | a | a c d |
a | a | a | a | a | a | a | a | a | |||||
HSEh1PBE | a | a c d |
a | a | a c d |
a | c d |
a | a | a | a | a | a c d |
a | |||||
TPSSh | a c d |
a c d |
a c d |
a c d |
|||||||||||||||
wB97X-D | a d |
a d |
a c |
a c |
a c |
a c |
|||||||||||||
B97D3 | a c |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
|||||||||||
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 | a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a d |
a c d |
a c d |
a c d |
a c d |
a c d |
a d |
a d |
||||
MP2=FULL | a d |
a d |
a d |
a d |
a c d |
a d |
a d |
a c d |
a c d |
a d |
a | a d |
a d |
a d |
|||||
MP3 | a c d |
||||||||||||||||||
MP3=FULL | a c d |
a c d |
|||||||||||||||||
MP4 | NC NC |
NC NC |
NC | ||||||||||||||||
B2PLYP | c d |
c d |
|||||||||||||||||
Configuration interaction | CID | a d |
a d |
a d |
a d |
a d |
|||||||||||||
CISD | a d |
a d |
a d |
a d |
a d |
||||||||||||||
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 | a d |
a d |
a d |
a d |
a d |
a d |
a d |
a | a | a | a d |
a | ||||||
QCISD(T) | NC | NC | a | a | |||||||||||||||
Coupled Cluster | CCD | a d |
a d |
a d |
a d |
a d |
a d |
a d |
a | a | a | a d |
NC | a | |||||
CCSD | a | a | a | ||||||||||||||||
CCSD(T) | NC | NC | a | a | |||||||||||||||
CCSD(T)=FULL | NC | 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 | a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
||
density functional | B1B95 | NC |
NC |
|||||||
B3LYP | a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
|||
PBEPBE | a c d |
|||||||||
Moller Plesset perturbation | MP2 | a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | NC |
NC |
NC |
|
MP2FC// B3LYP/6-31G* | NC |
||||
MP2FC// MP2FC/6-31G* | NC |