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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 | C4H5NO | 5765446 | Isoxazole, 5-methyl- | ![]() |
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| b | C4H5NO | 30842901 | 3-Methylisoxazole | ![]() |
| composite | G1 | 0.0 a 5.2 b |
|---|---|---|
| G2MP2 | 0.0 a 4.0 b |
|
| G3B3 | 0.0 a 4.5 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 | 0.0 a 5.1 b |
0.0 a 5.0 b |
0.0 a 5.0 b |
0.0 a 6.1 b |
0.0 a 5.4 b |
0.0 a 5.3 b |
0.0 a 5.2 b |
0.0 a 5.2 b |
0.0 a 4.9 b |
0.0 a 5.1 b |
0.0 a 4.6 b |
0.0 a 4.7 b |
0.0 a 5.2 b |
0.0 a 4.7 b |
0.0 a 4.5 b |
0.0 a 4.4 b |
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| density functional | LSDA | 0.0 a 4.9 b |
0.0 a 4.7 b |
0.0 a 4.7 b |
0.0 a 5.7 b |
0.0 a 5.1 b |
0.0 a 5.0 b |
0.0 a 4.9 b |
0.0 a 4.7 b |
0.0 a 4.4 b |
0.0 a 4.4 b |
0.0 a 4.2 b |
0.0 a 4.6 b |
0.0 a 4.1 b |
0.0 a 4.6 b |
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| BLYP | 0.0 a 4.6 b |
0.0 a 4.8 b |
0.0 a 5.7 b |
0.0 a 5.3 b |
0.0 a 5.0 b |
0.0 a 4.5 b |
0.0 a 4.3 b |
0.0 a 4.3 b |
0.0 a 4.6 b |
0.0 a 4.2 b |
0.0 a 4.6 b |
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| B1B95 | 0.0 a 4.9 b |
0.0 a 4.6 b |
0.0 a 4.6 b |
0.0 a 5.7 b |
0.0 a 5.3 b |
0.0 a 5.1 b |
0.0 a 5.0 b |
0.0 a 4.9 b |
0.0 a 4.6 b |
0.0 a 4.6 b |
0.0 a 4.6 b |
0.0 a 4.7 b |
0.0 a 4.5 b |
0.0 a 4.7 b |
|||||
| B3LYP | 0.0 a 4.7 b |
0.0 a 4.9 b |
0.0 a 4.9 b |
0.0 a 5.8 b |
0.0 a 5.3 b |
0.0 a 5.1 b |
0.0 a 4.9 b |
0.0 a 4.9 b |
0.0 a 4.6 b |
0.0 a 4.5 b |
0.0 a 4.6 b |
0.0 a 4.7 b |
0.0 a 4.5 b |
0.0 a 4.6 b |
0.0 a 4.3 b |
0.0 a 4.5 b |
0.0 a 4.6 b |
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| B3LYPultrafine | 0.0 a 5.3 b |
0.0 a 4.5 b |
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| B3PW91 | 0.0 a 4.9 b |
0.0 a 4.7 b |
0.0 a 4.7 b |
0.0 a 5.7 b |
0.0 a 5.3 b |
0.0 a 5.1 b |
0.0 a 4.9 b |
0.0 a 4.9 b |
0.0 a 4.6 b |
0.0 a 4.6 b |
0.0 a 4.5 b |
0.0 a 4.7 b |
0.0 a 4.4 b |
0.0 a 4.7 b |
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| mPW1PW91 | 0.0 a 4.9 b |
0.0 a 4.6 b |
0.0 a 4.6 b |
0.0 a 5.7 b |
0.0 a 5.2 b |
0.0 a 5.0 b |
0.0 a 4.9 b |
0.0 a 4.9 b |
0.0 a 4.6 b |
0.0 a 4.6 b |
0.0 a 4.5 b |
0.0 a 4.7 b |
0.0 a 4.4 b |
0.0 a 4.7 b |
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| M06-2X | 0.0 a 3.6 b |
0.0 a 5.0 b |
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| PBEPBE | 0.0 a 4.8 b |
0.0 a 4.5 b |
0.0 a 4.6 b |
0.0 a 5.6 b |
0.0 a 5.2 b |
0.0 a 5.0 b |
0.0 a 4.9 b |
0.0 a 4.8 b |
0.0 a 4.5 b |
0.0 a 4.3 b |
0.0 a 4.3 b |
0.0 a 4.5 b |
0.0 a 4.3 b |
0.0 a 4.5 b |
|||||
| PBEPBEultrafine | 0.0 a 5.1 b |
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| PBE1PBE | 0.0 a 5.2 b |
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| HSEh1PBE | 0.0 a 4.7 b |
0.0 a 5.2 b |
0.0 a 4.9 b |
0.0 a 4.7 b |
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| TPSSh | 0.0 a 5.1 b |
0.0 a 4.8 b |
0.0 a 4.5 b |
0.0 a 4.5 b |
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| wB97X-D | 0.0 a 4.4 b |
0.0 a 5.3 b |
0.0 a 4.8 b |
0.0 a 4.5 b |
0.0 a 4.6 b |
0.0 a 4.8 b |
0.0 a 4.6 b |
0.0 a 4.5 b |
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| B97D3 | 0.0 a 4.0 b |
0.0 a 4.6 b |
0.0 a 4.3 b |
0.0 a 3.9 b |
0.0 a 4.0 b |
0.0 a 4.1 b |
0.0 a 4.0 b |
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| 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 | 0.0 a 4.0 b |
0.0 a 3.1 b |
0.0 a 3.1 b |
0.0 a 4.2 b |
0.0 a 4.8 b |
0.0 a 4.5 b |
0.0 a 4.2 b |
0.0 a 3.7 b |
0.0 a 4.3 b |
0.0 a 3.9 b |
0.0 a 3.9 b |
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| MP2=FULL | 0.0 a 4.8 b |
0.0 a 4.2 b |
0.0 a 3.7 b |
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| MP3 | 0.0 a 4.8 b |
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| MP3=FULL | 0.0 a 4.8 b |
0.0 a 4.8 b |
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| B2PLYP | 0.0 a 5.0 b |
0.0 a 4.4 b |
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| B2PLYP=FULLultrafine | 0.0 a 5.0 b |
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| 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 | 0.0 a 5.1 b |
0.0 a 4.2 b |
0.0 a 5.6 b |
0.0 a 4.6 b |
0.0 a 5.6 b |
0.0 a 5.6 b |
0.0 a 4.6 b |
||
| density functional | B1B95 | 0.0 a 4.9 b |
0.0 a 4.5 b |
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| B3LYP | 0.0 a 5.0 b |
0.0 a 4.5 b |
0.0 a 5.2 b |
0.0 a 4.5 b |
0.0 a 5.4 b |
0.0 a 5.5 b |
0.0 a 4.5 b |
|||
| PBEPBE | 0.0 a 4.4 b |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 a 3.2 b |
0.0 a 3.7 b |
0.0 a 3.8 b |
0.0 a 3.7 b |
0.0 a 4.0 b |
0.0 a 4.0 b |
0.0 a 3.9 b |
| cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 1.1 b |
0.0 a 0.8 b |
0.0 a 0.8 b |
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| MP2FC// B3LYP/6-31G* | 0.0 a 4.0 b |
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| MP2FC// MP2FC/6-31G* | 0.0 a 3.8 b |
0.0 a 4.0 b |
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| Coupled Cluster | CCSD// MP2FC/6-31G* | 0.0 a 3.9 b |
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| CCSD(T)// MP2FC/6-31G* | 0.0 a 3.9 b |