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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 |
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a | C4H7NO | 79390 | Methacrylamide | ![]() |
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b | C4H7NO | 616455 | 2-Pyrrolidinone | ![]() |
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c | C4H7NO | 1120645 | Oxazole, 4,5-dihydro-2-methyl- | ![]() |
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d | C4H7NO | 62957602 | Ethoxyacetonitrile | ![]() |
composite | G1 | 0.0 a -24.0 b 40.0 c 91.2 d |
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G2MP2 | 0.0 a -25.3 b 41.7 c 93.3 d |
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G2 | 0.0 a 93.7 d |
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G3 | 0.0 a 94.1 d |
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G3B3 | 0.0 a -23.4 b 44.0 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) | 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 -180.1 b -180.4 c -96.4 d |
0.0 a -47.3 b 48.9 c 56.2 d |
0.0 a -47.3 b 48.9 c 56.2 d |
0.0 a -24.0 b 84.3 c 99.2 d |
0.0 a -49.0 b 22.0 c 62.8 d |
0.0 a -40.7 b 35.7 c 76.3 d |
0.0 a -35.7 b 42.9 c 82.0 d |
0.0 a -42.7 b 32.8 c 64.6 d |
0.0 a -34.3 b 44.1 c 76.1 d |
0.0 a -40.1 b 32.5 c 73.6 d |
0.0 a -32.6 b 41.6 c |
0.0 a -33.6 b 45.0 c 73.7 d |
0.0 a -36.3 b 40.3 c 77.9 d |
NC NC NC |
0.0 a -36.7 b 40.2 c 81.1 d |
0.0 a -31.6 b 41.9 c 77.0 d |
NC NC |
0.0 a -31.4 b 42.0 c 76.9 d |
density functional | LSDA | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
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BLYP | 0.0 a -131.0 b -145.0 c -27.3 d |
0.0 a -40.2 b 34.9 c 73.1 d |
NC NC |
0.0 a -15.0 b 67.3 c 109.3 d |
0.0 a -32.0 b 23.8 c 81.9 d |
0.0 a -26.1 b 35.1 c 92.9 d |
0.0 a -19.4 b 48.0 c 102.4 d |
NC NC |
0.0 a -16.1 b 54.3 c 99.5 d |
0.0 a -25.2 b 35.8 c 93.8 d |
0.0 a -25.2 b 40.9 c 96.8 d |
0.0 a -12.8 b 54.1 c 98.9 d |
0.0 a -20.0 b 51.0 c |
0.0 a -12.8 b 54.1 c |
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B1B95 | 0.0 a -157.3 b -154.8 c -26.5 d |
0.0 a -63.0 b 31.2 c 99.7 d |
0.0 a -63.0 b 31.2 c 99.7 d |
0.0 a -38.9 b 62.6 c 137.6 d |
0.0 a -59.0 b 9.2 c 91.2 d |
0.0 a -50.6 b 22.2 c 137.8 d |
0.0 a -45.5 b 31.5 c 121.5 d |
0.0 a -51.0 b 25.2 c 107.1 d |
0.0 a -42.9 b 36.6 c 119.0 d |
0.0 a -50.7 b 19.8 c 112.1 d |
0.0 a -49.5 b 25.6 c 115.1 d |
0.0 a -43.3 b 32.0 c 106.5 d |
0.0 a -47.1 b 31.4 c 113.2 d |
0.0 a -43.3 b 32.0 c |
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B3LYP | 0.0 a -148.2 b -153.9 c -35.7 d |
0.0 a -49.3 b 36.5 c 77.4 d |
0.0 a -49.3 b 36.5 c 77.4 d |
0.0 a -25.0 b 68.4 c 114.8 d |
0.0 a -43.8 b 18.7 c 83.8 d |
0.0 a -37.3 b 30.7 c 95.6 d |
0.0 a -31.2 b 42.0 c 104.3 d |
0.0 a -35.4 b 37.3 c 89.5 d |
0.0 a -27.4 b 48.5 c 101.2 d |
0.0 a -35.9 b 31.0 c 95.8 d |
0.0 a -24.7 b 48.3 c |
0.0 a -25.6 b 52.0 c 101.9 d |
0.0 a -35.7 b 36.0 c 98.7 d |
0.0 a -24.3 b 47.7 c 100.9 d |
0.0 a -31.0 b 44.9 c 107.7 d |
0.0 a -23.8 b 48.8 c 102.3 d |
0.0 a -24.3 b 47.7 c |
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B3LYPultrafine | 0.0 a -43.8 b 18.7 c 83.9 d |
0.0 a -23.8 b 48.9 c 102.3 d |
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B3PW91 | 0.0 a -159.1 b -157.1 c -26.7 d |
0.0 a -64.4 b 32.6 c 92.5 d |
0.0 a -64.4 b 32.6 c 92.5 d |
0.0 a -39.9 b 62.6 c 126.1 d |
0.0 a -59.2 b 10.7 c 94.4 d |
0.0 a -52.1 b 23.2 c 106.7 d |
0.0 a -47.5 b 31.8 c 113.5 d |
0.0 a -52.2 b 26.7 c 99.3 d |
0.0 a -43.8 b 111.6 d |
0.0 a -51.3 b 21.9 c 105.8 d |
0.0 a -51.1 b 26.4 c 108.4 d |
0.0 a -41.8 b 35.6 c 109.9 d |
0.0 a -47.7 b 32.5 c |
0.0 a -41.8 b 35.6 c |
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mPW1PW91 | 0.0 a -165.1 b -161.4 c -28.2 d |
0.0 a -68.9 b 30.3 c 88.3 d |
0.0 a -68.8 b 30.5 c 93.9 d |
0.0 a -44.1 b 61.0 c 127.8 d |
0.0 a -63.8 b 7.7 c 90.0 d |
0.0 a -56.6 b 20.4 c 102.6 d |
0.0 a -51.8 b 29.4 c 109.7 d |
0.0 a -57.0 b 23.1 c 94.6 d |
0.0 a -48.2 b 35.1 c 112.3 d |
0.0 a -55.7 b 18.8 c 106.8 d |
0.0 a -55.2 b 23.6 c 104.0 d |
0.0 a -41.2 b 32.3 c 110.9 d |
0.0 a -52.1 b 29.4 c 116.0 d |
0.0 a -41.2 b 32.3 c |
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M06-2X | 0.0 a -59.9 b 30.0 c 79.3 d |
0.0 a -53.9 b 8.8 c 77.3 d |
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PBEPBE | 0.0 a -149.1 b -151.5 c -10.9 d |
0.0 a -62.6 b 26.8 c 94.4 d |
0.0 a -62.6 b 26.8 c 94.4 d |
0.0 a -36.2 b 59.5 c 128.2 d |
0.0 a -54.2 b 12.1 c 99.0 d |
0.0 a -47.5 b 24.3 c 111.0 d |
0.0 a -41.9 b 35.2 c 119.1 d |
0.0 a -47.3 b 29.1 c 104.8 d |
0.0 a -38.9 b 40.8 c 117.0 d |
0.0 a -47.2 b 22.7 c 110.6 d |
0.0 a -46.7 b 28.3 c 113.5 d |
0.0 a -36.9 b 38.6 c 115.7 d |
0.0 a -42.4 b 36.1 c 121.3 d |
0.0 a -36.9 b 38.6 c |
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PBEPBEultrafine | 0.0 a -54.2 b 12.2 c 99.0 d |
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PBE1PBE | 0.0 a -66.1 b 6.5 c 97.5 d |
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HSEh1PBE | 0.0 a -68.1 b 31.7 c 95.9 d |
NC NC NC |
0.0 a -50.8 b 31.0 c |
0.0 a -45.1 b 34.4 c 113.5 d |
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TPSSh | 0.0 a -57.6 b 0.1 c 79.8 d |
0.0 a -46.4 b 20.7 c 98.3 d |
0.0 a -50.5 b 10.0 c 89.5 d |
0.0 a -41.2 b 23.6 c 94.0 d |
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wB97X-D | 0.0 a -64.1 b 42.7 c 95.7 d |
0.0 a -60.1 b 14.7 c 93.8 d |
0.0 a -48.4 b 35.6 c 112.3 d |
0.0 a -44.3 b 42.3 c 109.6 d |
0.0 a -43.4 b 44.4 c 108.9 d |
0.0 a -48.4 b 35.6 c 112.3 d |
0.0 a -42.5 b 38.9 c 107.1 d |
0.0 a -42.3 b 39.5 c 107.9 d |
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B97D3 | 0.0 a -44.5 b 45.1 c 95.4 d |
0.0 a -37.9 b 28.7 c 99.0 d |
0.0 a -26.0 b 50.6 c 118.4 d |
0.0 a -23.3 b 55.9 c 116.1 d |
0.0 a -20.5 b 56.0 c 117.1 d |
0.0 a -21.1 b 59.7 c 116.6 d |
0.0 a -20.3 b 54.9 c 114.4 d |
0.0 a -19.6 b 56.2 c 116.0 d |
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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 -130.8 b -135.2 c -136.6 d |
0.0 a -37.8 b 43.6 c 30.7 d |
0.0 a -37.8 b 43.6 c 30.7 d |
0.0 a -12.6 b 77.4 c 69.0 d |
0.0 a -51.2 b 17.5 c 63.6 d |
0.0 a -46.4 b 27.4 c 71.6 d |
0.0 a -48.3 b 72.6 d |
0.0 a -42.3 b 39.7 c 79.4 d |
0.0 a -49.6 b 25.7 c 81.3 d |
0.0 a -37.0 b 79.5 d |
0.0 a -43.6 b 35.9 c 78.1 d |
NC NC |
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MP2=FULL | NC NC |
NC NC |
NC NC |
0.0 a -52.0 b 18.0 c 64.1 d |
NC NC |
NC NC |
0.0 a -49.2 b 31.2 c 73.8 d |
0.0 a -43.2 b 40.0 c 80.6 d |
NC NC |
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MP3 | 0.0 a -48.5 b 14.3 c 72.1 d |
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MP3=FULL | 0.0 a -49.3 b 14.1 c 72.3 d |
0.0 a -38.6 b 88.8 d |
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B2PLYP | 0.0 a -46.4 b 18.6 c 75.1 d |
0.0 a -29.0 b 44.0 c |
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B2PLYP=FULLultrafine | 0.0 a -46.6 b 18.6 c |
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Configuration interaction | CID | NC NC |
NC NC |
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CISD | NC NC |
NC NC |
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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 | ||
Quadratic configuration interaction | QCISD | NC NC NC |
NC NC |
NC NC |
NC NC |
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Coupled Cluster | CCD | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
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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 -39.2 b 61.8 c 90.2 d |
0.0 a -64.4 b 2.3 c 57.9 d |
0.0 a -31.7 b 68.5 c 92.1 d |
0.0 a -48.7 b 19.3 c 58.6 d |
0.0 a -28.3 b 78.3 c 98.8 d |
0.0 a -28.8 b 78.1 c 99.0 d |
0.0 a -31.2 b 43.7 c 77.9 d |
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density functional | B1B95 | 0.0 a -57.5 b 42.9 c |
0.0 a -76.7 b -7.9 c |
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B3LYP | 0.0 a -38.8 b 49.3 c 109.5 d |
0.0 a -56.6 b 4.4 c 84.0 d |
0.0 a -29.3 b 57.5 c 109.8 d |
0.0 a -41.9 b 20.0 c 83.2 d |
0.0 a -28.4 b 64.6 c 121.1 d |
0.0 a -28.4 b 64.7 c 121.3 d |
0.0 a -24.4 b 49.6 c 103.0 d |
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PBEPBE | 0.0 a -36.7 b 40.6 c 117.7 d |
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Moller Plesset perturbation | MP2 | 0.0 a -23.8 b 63.3 c 59.3 d |
0.0 a -63.0 b 4.2 c 61.2 d |
0.0 a -14.3 b 72.1 c 65.3 d |
0.0 a -47.8 b 20.6 c 68.2 d |
0.0 a -13.5 b 80.2 c 65.6 d |
0.0 a -13.4 b 80.1 c 65.8 d |
0.0 a -39.1 b 88.1 d |
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 35.7 b -99.4 c |
0.0 a 44.1 b -81.0 c |
0.0 a 44.1 b -81.0 c |
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MP2FC// B3LYP/6-31G* | 0.0 a 56.6 b 35.5 c |
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MP2FC// MP2FC/6-31G* | 0.0 a -37.4 b 42.3 c |
0.0 a -38.7 b 37.9 c |
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Coupled Cluster | CCSD// MP2FC/6-31G* | 0.0 a -37.4 b 33.2 c |
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CCSD(T)// MP2FC/6-31G* | 0.0 a -33.6 b 35.2 c |