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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 | CH3CH | 4218502 | methylmethylene | ![]() |
|
b | C2H4 | 74851 | Ethylene | 0.0 | ![]() |
semi-empirical | PM3 | 92.0 a |
---|---|---|
MNDOd | 0.0 b |
|
composite | G1 | 302.8 a 0.0 b |
G2MP2 | 300.4 a 0.0 b |
|
G2 | 318.3 a 0.0 b |
|
G3 | 291.1 a 0.0 b |
|
G3B3 | 166.1 a 0.0 b |
|
G3MP2 | 302.5 a 0.0 b |
|
G4 | 178.4 a 0.0 b |
|
CBS-Q | 162.5 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
170.2 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
177.8 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
180.5 a 0.0 b |
density functional | LSDA | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||||||||
BLYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
293.0 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
B1B95 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
B3LYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
290.2 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|
B3LYPultrafine | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
B3PW91 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
mPW1PW91 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
M06-2X | 0.0 b |
0.0 b |
284.9 a 0.0 b |
0.0 b |
281.0 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
PBEPBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|
PBEPBEultrafine | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
PBE1PBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
268.1 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
HSEh1PBE | 0.0 b |
271.7 a 0.0 b |
0.0 b |
0.0 b |
267.4 a 0.0 b |
0.0 b |
268.2 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
273.4 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
TPSSh | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
264.5 a 0.0 b |
0.0 b |
265.3 a 0.0 b |
0.0 b |
0.0 b |
266.2 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
270.0 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
wB97X-D | 0.0 b |
0.0 b |
283.8 a 0.0 b |
0.0 b |
280.0 a 0.0 b |
0.0 b |
280.7 a 0.0 b |
0.0 b |
284.4 a 0.0 b |
0.0 b |
0.0 b |
285.2 a 0.0 b |
267.8 a 0.0 b |
286.5 a 0.0 b |
0.0 b |
0.0 b |
285.9 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||
B97D3 | 0.0 b |
284.3 a 0.0 b |
0.0 b |
0.0 b |
279.7 a 0.0 b |
0.0 b |
281.3 a 0.0 b |
0.0 b |
283.9 a 0.0 b |
0.0 b |
286.0 a 0.0 b |
285.4 a 0.0 b |
0.0 b |
285.9 a 0.0 b |
0.0 b |
0.0 b |
284.8 a 0.0 b |
0.0 b |
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
285.2 a 0.0 b |
0.0 b |
0.0 b |
288.0 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
292.6 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
MP2=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
ROMP2 | 0.0 b |
|||||||||||||||||||||||||
MP3 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
MP3=FULL | 275.9 a 0.0 b |
278.9 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||||||||||||
MP4 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
MP4=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
B2PLYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
286.2 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
295.3 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
B2PLYP=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||
Configuration interaction | CID | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
CISD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
QCISD(T) | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
QCISD(T)=FULL | 0.0 b |
0.0 b |
||||||||||||||||||||||||
QCISD(TQ) | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||
Coupled Cluster | CCD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
CCSD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
CCSD=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
CCSD(T) | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
CCSD(T)=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | 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 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
180.5 a 0.0 b |
||
density functional | LSDA | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
BLYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
B1B95 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
B3LYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
291.0 a 0.0 b |
|||
B3LYPultrafine | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
B3PW91 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
mPW1PW91 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
M06-2X | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
PBEPBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
287.5 a 0.0 b |
|||
PBEPBEultrafine | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
PBE1PBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
HSEh1PBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
TPSSh | 0.0 b |
|||||||||
wB97X-D | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
B97D3 | 0.0 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
301.0 a 0.0 b |
||
MP2=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
MP3 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
MP4 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
MP4=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
B2PLYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
B2PLYP=FULL | 0.0 b |
|||||||||
Configuration interaction | CID | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
CISD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
Quadratic configuration interaction | QCISD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
QCISD(T) | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
QCISD(TQ) | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
Coupled Cluster | CCD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
CCSD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
CCSD=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
CCSD(T) | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
CCSD(T)=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 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 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 |
||||||
MP4// B3LYP/6-31G* | 0.0 b |
||||||
MP4// MP2/6-31G* | 0.0 b |
0.0 b |
|||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
CCSD(T)// HF/6-31G* | 0.0 b |
||||||
CCSD// B3LYP/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
CCSD(T)// B3LYP/6-31G* | 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 |
0.0 b |
0.0 b |
||
CCSD(T)// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |