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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 |
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a | C4H9NO | 541355 | Butanamide | ![]() |
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b | C4H9NO | 563837 | Propanamide, 2-methyl- | ![]() |
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 | ||
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hartree fock | HF | 0.0 a -1.5 b |
0.0 a -12.2 b |
0.0 a -12.2 b |
0.0 a -0.3 b |
0.0 a -0.3 b |
0.0 a 1.0 b |
0.0 a 0.2 b |
0.0 a -0.3 b |
0.0 a -0.2 b |
0.0 a 0.3 b |
0.0 a 0.5 b |
0.0 a -0.6 b |
0.0 a 1.1 b |
0.0 a 0.7 b |
0.0 a 0.3 b |
0.0 a 1.0 b |
0.0 a 0.7 b |
density functional | LSDA | 0.0 a -3.5 b |
0.0 a -9.5 b |
0.0 a -9.5 b |
0.0 a -4.7 b |
0.0 a -4.6 b |
0.0 a -4.4 b |
0.0 a -4.5 b |
0.0 a -5.1 b |
0.0 a -5.5 b |
0.0 a -5.3 b |
0.0 a -4.1 b |
0.0 a -4.7 b |
0.0 a -4.0 b |
0.0 a -4.7 b |
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BLYP | 0.0 a -2.1 b |
0.0 a -11.1 b |
0.0 a -1.6 b |
0.0 a -2.2 b |
0.0 a -1.6 b |
0.0 a -2.2 b |
0.0 a -1.1 b |
0.0 a -0.6 b |
0.0 a -1.1 b |
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B1B95 | 0.0 a -0.6 b |
0.0 a -7.0 b |
0.0 a -5.2 b |
0.0 a -2.0 b |
0.0 a 6.1 b |
0.0 a -1.4 b |
0.0 a -1.5 b |
0.0 a -1.9 b |
0.0 a -2.1 b |
0.0 a -1.8 b |
0.0 a -1.2 b |
0.0 a -1.2 b |
0.0 a -0.9 b |
0.0 a -1.2 b |
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B3LYP | 0.0 a -2.3 b |
0.0 a -12.5 b |
0.0 a -12.5 b |
0.0 a -1.6 b |
0.0 a -2.2 b |
0.0 a -1.2 b |
0.0 a -1.1 b |
0.0 a -1.4 b |
0.0 a -1.5 b |
0.0 a -1.6 b |
0.0 a -1.3 b |
0.0 a -1.3 b |
0.0 a -0.8 b |
0.0 a -1.0 b |
0.0 a -0.8 b |
0.0 a -0.8 b |
0.0 a -1.0 b |
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B3LYPultrafine | 0.0 a -2.2 b |
0.0 a -0.9 b |
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B3PW91 | 0.0 a -1.6 b |
0.0 a -12.6 b |
0.0 a -12.6 b |
0.0 a -1.4 b |
0.0 a -1.3 b |
0.0 a -0.6 b |
0.0 a -0.9 b |
0.0 a -1.3 b |
0.0 a -1.4 b |
0.0 a -0.9 b |
0.0 a -0.6 b |
0.0 a -0.6 b |
0.0 a -0.6 b |
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mPW1PW91 | 0.0 a -2.1 b |
0.0 a -13.9 b |
0.0 a -13.8 b |
0.0 a -1.8 b |
0.0 a -1.7 b |
0.0 a -1.2 b |
0.0 a -1.4 b |
0.0 a -1.6 b |
0.0 a -1.9 b |
0.0 a -1.3 b |
0.0 a -1.0 b |
0.0 a -0.9 b |
0.0 a -0.9 b |
0.0 a -0.9 b |
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PBEPBE | 0.0 a -2.5 b |
0.0 a -13.7 b |
0.0 a -5.9 b |
0.0 a -2.4 b |
0.0 a -2.1 b |
0.0 a -1.8 b |
0.0 a -2.1 b |
0.0 a -2.6 b |
0.0 a -3.0 b |
0.0 a -1.5 b |
0.0 a -2.1 b |
0.0 a -1.4 b |
0.0 a -2.1 b |
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PBEPBEultrafine | 0.0 a -2.7 b |
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PBE1PBE | 0.0 a -2.0 b |
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HSEh1PBE | 0.0 a -2.1 b |
0.0 a -1.8 b |
0.0 a -1.2 b |
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TPSSh | 0.0 a -3.2 b |
0.0 a -1.5 b |
0.0 a -2.6 b |
0.0 a -1.7 b |
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wB97X-D | 0.0 a -4.5 b |
0.0 a -4.7 b |
0.0 a -4.6 b |
0.0 a -4.9 b |
0.0 a -4.7 b |
0.0 a -4.7 b |
0.0 a -4.7 b |
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B97D3 | 0.0 a -4.5 b |
0.0 a -4.6 b |
0.0 a -4.2 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 | ||
Moller Plesset perturbation | MP2 | 0.0 a -3.7 b |
0.0 a -15.7 b |
0.0 a -15.7 b |
0.0 a -6.0 b |
0.0 a -9.7 b |
0.0 a -7.8 b |
0.0 a -8.6 b |
0.0 a -9.8 b |
0.0 a -6.5 b |
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MP2=FULL | 0.0 a -8.2 b |
0.0 a -9.0 b |
0.0 a -9.0 b |
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MP3 | 0.0 a -4.0 b |
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B2PLYP | 0.0 a -3.8 b |
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B2PLYP=FULLultrafine | 0.0 a -5.7 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -3.1 b |
0.0 a -3.3 b |
0.0 a -1.8 b |
0.0 a -1.8 b |
0.0 a -1.0 b |
0.0 a -1.0 b |
0.0 a 0.8 b |
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density functional | B1B95 | 0.0 a -3.9 b |
0.0 a -4.6 b |
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B3LYP | 0.0 a -3.8 b |
0.0 a -4.5 b |
0.0 a -2.7 b |
0.0 a -3.3 b |
0.0 a -2.3 b |
0.0 a -2.3 b |
0.0 a -0.9 b |
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PBEPBE | 0.0 a -1.8 b |
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Moller Plesset perturbation | MP2 | 0.0 a -10.1 b |
0.0 a -10.9 b |
0.0 a -10.9 b |
0.0 a -11.4 b |
0.0 a -9.9 b |
0.0 a -10.0 b |
0.0 a -8.7 b |