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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 | CH2O2 | 157266 | Dioxirane | ![]() |
|
| b | H2COO | 56077920 | Dioxymethyl radical | ![]() |
|
| c | HCOOH | 64186 | Formic acid | 0.0 | ![]() |
| semi-empirical | AM1 | 0.0 c |
|---|---|---|
| PM3 | 201.2 a 0.0 c |
|
| PM6 | 0.0 c |
|
| MNDOd | 0.0 c |
|
| composite | G1 | 262.2 a 357.0 b 0.0 c |
| G2MP2 | 261.8 a 356.7 b 0.0 c |
|
| G2 | 262.4 a 358.8 b 0.0 c |
|
| G3 | 264.4 a 363.3 b 0.0 c |
|
| G3B3 | 273.3 a 371.4 b 0.0 c |
|
| G3MP2 | 281.3 a 0.0 c |
|
| G4 | 269.5 a 370.6 b 0.0 c |
|
| CBS-Q | 168.6 a 367.6 b 0.0 c |
|
| molecular mechanics | MM3 | 0.0 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) | 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-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | a b |
a b |
a b |
a b |
b |
a b |
a b |
a b |
a b |
a b |
a b |
0.0 c |
a b |
a b |
a b |
a b |
a b |
a b |
b |
420.2 a 0.0 c |
0.0 c |
a b |
||
| density functional | LSDA | b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
||||||||
| BLYP | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
b |
b |
a b |
a b |
b |
b |
370.9 a 0.0 c |
||||||||
| B1B95 | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
b |
b |
b |
a b |
a b |
b |
a b |
362.7 a 0.0 c |
||||||||
| B3LYP | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
b |
0.0 c |
a b |
a b |
a b |
b |
a b |
a b |
b |
384.3 a 0.0 c |
0.0 c |
||||
| B3LYPultrafine | b |
a b |
b |
b |
b |
b |
b |
b |
a b |
b |
a b |
||||||||||||||
| B3PW91 | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
b |
b |
a b |
a b |
b |
a b |
378.3 a 0.0 c |
||||||||
| mPW1PW91 | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
b |
b |
a b |
a b |
b |
b |
376.6 a 0.0 c |
||||||||
| M06-2X | b |
b |
a b |
b |
a b |
b |
b |
b |
b |
a b |
b |
b |
b |
a b |
b |
a b |
|||||||||
| PBEPBE | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
b |
0.0 c |
b |
a b |
a b |
b |
a b |
365.9 a 0.0 c |
0.0 c |
||||||
| PBEPBEultrafine | b |
a b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
||||||||||||||
| PBE1PBE | b |
b |
b |
b |
a b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
|||||||||
| HSEh1PBE | b |
a b |
b |
b |
a b |
b |
a b |
b |
b |
b |
b |
b |
b |
a b |
b |
b |
|||||||||
| TPSSh | b |
b |
b |
b |
a b |
b |
a b |
b |
b |
a b |
b |
b |
b |
a b |
b |
b |
b |
b |
|||||||
| wB97X-D | b |
b |
a b |
b |
a b |
b |
a b |
b |
a b |
b |
b |
a b |
a b |
a b |
b |
b |
a b |
b |
|||||||
| B97D3 | b |
a b |
b |
b |
a b |
b |
a b |
b |
a b |
b |
a b |
a b |
b |
a b |
b |
b |
a 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | a | a b |
a b |
a b |
a b |
a b |
b |
a b |
a b |
a b |
b |
0.0 c |
a b |
a b |
b |
b |
a b |
a b |
520.2 b 0.0 c |
0.0 c |
0.0 c |
|||
| MP2=FULL | a | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
b |
b |
a b |
a b |
b |
b |
a b |
b |
NC | 0.0 c |
|||||
| MP3 | b |
b |
b |
b |
b |
b |
|||||||||||||||||||
| MP3=FULL | b |
b |
b |
a b |
b |
a b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
||||||||||
| MP4 | a b |
a b |
b |
b |
b |
b |
b |
b |
b |
||||||||||||||||
| MP4=FULL | b |
b |
b |
b |
b |
b |
b |
b |
|||||||||||||||||
| B2PLYP | b |
b |
b |
b |
a b |
b |
b |
b |
b |
a b |
b |
b |
b |
a b |
b |
b |
|||||||||
| B2PLYP=FULL | b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
|||||||||
| Configuration interaction | CID | a b |
a b |
a b |
a b |
a b |
b |
||||||||||||||||||
| CISD | a b |
a b |
a b |
a b |
a 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | NC | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
b |
b |
a b |
a b |
b |
a b |
0.0 c |
|||||||
| QCISD(T) | a b |
NC | b |
NC | b |
b |
b |
b |
b |
b |
|||||||||||||||
| QCISD(T)=FULL | b |
b |
b |
b |
b |
b |
b |
b |
|||||||||||||||||
| QCISD(TQ) | 0.0 c |
484.1 b 0.0 c |
492.9 b 0.0 c |
b |
484.8 b 0.0 c |
||||||||||||||||||||
| QCISD(TQ)=FULL | 481.6 b 0.0 c |
484.8 b 0.0 c |
493.4 b 0.0 c |
485.7 b 0.0 c |
|||||||||||||||||||||
| Coupled Cluster | CCD | NC | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
b |
b |
a b |
b |
b |
b |
||||||||
| CCSD | a b |
a | a | a b |
b |
b |
b |
a b |
b |
b |
a b |
||||||||||||||
| CCSD=FULL | a b |
a b |
b |
b |
b |
a b |
b |
b |
a b |
||||||||||||||||
| CCSD(T) | a b |
b |
a | b |
a b |
b |
b |
b |
b |
b |
b |
0.0 c |
0.0 c |
0.0 c |
|||||||||||
| CCSD(T)=FULL | b |
b |
b |
b |
b |
b |
b |
b |
0.0 c |
0.0 c |
0.0 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) | 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-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | a b |
a b |
a b |
a b |
a b |
a b |
a b |
||
| density functional | B1B95 | 353.2 a 0.0 c |
353.5 a 0.0 c |
|||||||
| B3LYP | a b |
a b |
a b |
a b |
a b |
a b |
a b |
|||
| PBEPBE | a b |
|||||||||
| wB97X-D | b |
b |
b |
b |
b |
b |
||||
| Moller Plesset perturbation | MP2 | a b |
a b |
a b |
a b |
a b |
a b |
a 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 c |
|||||
| MP2FC// B3LYP/6-31G* | 0.0 c |
||||||
| MP2FC// MP2FC/6-31G* | 0.0 c |
0.0 c |
0.0 c |
0.0 c |
|||
| MP4// HF/6-31G* | 0.0 c |
0.0 c |
|||||
| MP4// B3LYP/6-31G* | 0.0 c |
||||||
| MP4// MP2/6-31G* | 0.0 c |
0.0 c |
|||||
| Coupled Cluster | CCSD// HF/6-31G* | 0.0 c |
0.0 c |
0.0 c |
0.0 c |
0.0 c |
0.0 c |
| CCSD(T)// HF/6-31G* | 0.0 c |
||||||
| CCSD// B3LYP/6-31G* | 0.0 c |
0.0 c |
0.0 c |
0.0 c |
|||
| CCSD(T)// B3LYP/6-31G* | 0.0 c |
||||||
| CCSD(T)//B3LYP/6-31G(2df,p) | 288.0 a 0.0 c |
288.0 a 0.0 c |
|||||
| CCSD// MP2FC/6-31G* | 0.0 c |
0.0 c |
0.0 c |
0.0 c |
0.0 c |
||
| CCSD(T)// MP2FC/6-31G* | 0.0 c |
0.0 c |
0.0 c |
0.0 c |