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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH3COCCH | 1423605 | 3-butyn-2-one | ![]() |
|
b | C4H4O | 110009 | Furan | 0.0 | ![]() |
semi-empirical | AM1 | 0.0 b |
---|---|---|
PM3 | 0.0 b |
|
MNDOd | 0.0 b |
|
composite | G1 | 94.5 a 0.0 b |
G2MP2 | 97.6 a 0.0 b |
|
G2 | 96.2 a 0.0 b |
|
G3 | 95.6 a 0.0 b |
|
G3B3 | 94.7 a 0.0 b |
|
G3MP2 | 0.0 b |
|
G4 | NC 0.0 b |
|
CBS-Q | 90.3 a 0.0 b |
|
molecular mechanics | MM3 | 0.0 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
a |
density functional | LSDA | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||
BLYP | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
B1B95 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
||
B3LYP | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
||
B3LYPultrafine | a | a | a | a | a | a | a | a | a | a | a | ||||||||
B3PW91 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
||
mPW1PW91 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
||
M06-2X | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||||
PBEPBE | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
||
PBEPBEultrafine | a | a | a | a | a | a | a | a | a | a | a | ||||||||
PBE1PBE | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
HSEh1PBE | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
TPSSh | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
wB97X-D | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
B97D3 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 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 | ||
Moller Plesset perturbation | MP2 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
|
MP2=FULL | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
MP3 | 117.0 a 0.0 b |
a | NC | NC | NC | NC | |||||||||||||
MP3=FULL | NC | NC | NC | 117.6 a 0.0 b |
NC | 118.6 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | |||||
MP4 | NC | NC | NC | NC | NC | NC | NC | NC | |||||||||||
MP4=FULL | NC | NC | NC | NC | NC | NC | |||||||||||||
B2PLYP | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
B2PLYP=FULL | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
Configuration interaction | CID | NC | NC | NC | 111.9 a 0.0 b |
NC | NC | ||||||||||||
CISD | NC | NC | NC | 110.4 a 0.0 b |
NC | NC | |||||||||||||
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 | 70.1 a 0.0 b |
NC | NC | a | 103.1 a 0.0 b |
101.4 a 0.0 b |
NC | 93.3 a 0.0 b |
NC | NC | NC | NC | ||||||
QCISD(T) | NC | NC | NC | NC | NC | NC | |||||||||||||
QCISD(T)=FULL | a | a | a | a | a | ||||||||||||||
Coupled Cluster | CCD | NC | NC | NC | 107.0 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
CCSD | NC | NC | NC | NC | NC | ||||||||||||||
CCSD=FULL | NC | NC | NC | NC | NC | NC | NC | ||||||||||||
CCSD(T) | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||||
CCSD(T)=FULL | NC | NC | NC | NC | |||||||||||||||
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 | a | a | a | a | a | a | ||
density functional | B1B95 | 0.0 b |
0.0 b |
|||||||
B3LYP | a | a | a | a | a | a | a | |||
PBEPBE | a | |||||||||
wB97X-D | a | a | a | a | a | a | ||||
Moller Plesset perturbation | MP2 | a | a | a | a | a | a | a |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
|
MP2FC// B3LYP/6-31G* | 0.0 b |
||||
MP2FC// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|
MP4// HF/6-31G* | 0.0 b |
||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
|
CCSD(T)// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 b |
0.0 b |
|||
CCSD// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
||
CCSD(T)// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |