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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 | C5H5NO | 109002 | 3-Pyridinol | ![]() |
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b | C5H5NO | 109104 | 2-Pyridinol | ![]() |
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c | C5H5NO | 626642 | 4-Pyridinol | ![]() |
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d | C5H5NO | 9000004 | 3(2H)-Pyridinone | ![]() |
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e | C5H5NO | 9000015 | 3(6H)-Pyridinone | ![]() |
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f | C5H5NO | 9000026 | 3(4H)-Pyridinone | ![]() |
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g | C5H5NO | 9000037 | 2(5H)-Pyridinone | ![]() |
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h | C5H5NO | 9000048 | 2(3H)-Pyridinone | ![]() |
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i | C5H5NO | 9000059 | 4(3H)-Pryidinone | ![]() |
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j | C5H5NO | 9000060 | 4(1H)-Pryidinone | ![]() |
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k | C5H5NO | 72762006 | 2(1H)-Pyridinone | ![]() |
composite | G3B3 | 0.0 a -38.4 b -9.3 c 72.7 d 73.3 e 83.1 f 56.4 h 64.9 i -33.5 k |
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G4 | 0.0 a -38.5 b -8.9 c 72.0 d 73.1 e 82.4 f 51.7 g 54.8 h 64.0 i 4.7 j -34.2 k |
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 | ||
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hartree fock | HF | 0.0 a -42.6 b -9.5 c 89.5 d 89.4 e 97.2 f 68.1 g 73.1 h 80.4 i -2.6 j -46.7 k |
0.0 a -47.3 b -15.4 c 49.6 d 50.0 e 63.4 f 25.2 g 30.5 h 39.9 i -2.8 j -46.5 k |
0.0 a -47.6 b -15.9 c 64.6 d 64.9 e 78.8 f 40.7 g 45.8 h 54.0 i -0.3 j -41.8 k |
0.0 a -47.0 b -16.4 c 62.6 d 60.3 e 76.1 f 34.3 g 41.5 h 51.1 i -4.4 j -44.1 k |
0.0 a -46.9 b -15.4 c 63.8 d 63.9 e 77.2 f 39.3 g 44.6 h 53.0 i -1.3 j -42.5 k |
0.0 a -46.9 b -16.5 c 65.0 d 62.6 e 78.5 f 36.6 g 43.8 h 53.5 i -42.7 k |
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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 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 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 NC NC NC |
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BLYP | 0.0 a -36.5 b -7.8 c 55.6 d 57.7 e 68.8 f 43.2 g 44.1 h 50.7 i -4.9 j -46.5 k |
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B1B95 | 0.0 a -32.9 b -5.5 c 81.2 d 88.4 e 89.9 f 70.8 g 67.3 h 80.8 i 44.9 j -0.1 k |
0.0 a -38.9 b -6.3 c 76.1 d 77.0 e 83.6 f 59.0 g 61.5 h 69.0 i -17.9 j -59.9 k |
0.0 a -38.9 b -6.3 c 76.1 d 77.0 e 83.6 f 59.0 g 61.5 h 69.0 i -17.9 j -59.9 k |
0.0 a -38.6 b -6.6 c 79.2 d 82.4 e 91.5 f 68.2 g 69.9 h 73.8 i -20.5 j -60.5 k |
0.0 a -40.0 b -9.0 c 80.9 d 82.6 e 92.3 f 62.6 g 64.1 h 72.5 i 5.4 j -37.2 k |
0.0 a -40.4 b -9.4 c 81.9 d 83.9 e 93.9 f 64.3 g 65.6 h 72.8 i 1.3 j -39.1 k |
0.0 a -42.1 b -9.5 c 66.7 d 67.8 e 78.3 f 47.9 g 49.7 h 58.0 i -7.9 j -50.7 k |
0.0 a -41.5 b -9.4 c 82.2 d 83.5 e 93.5 f 63.3 g 64.8 h 73.5 i 0.9 j -41.4 k |
0.0 a -39.3 b -9.3 c 85.5 d 85.4 e 96.2 f 64.3 g 66.9 h 76.3 i 5.5 j -36.4 k |
0.0 a -40.1 b -9.1 c 83.0 d 83.3 e 93.8 f 63.2 g 65.6 h 74.1 i 3.7 j -38.2 k |
0.0 a -40.4 b -9.7 c 88.1 d 88.1 e 99.2 f 66.4 g 69.1 h 78.3 i 2.8 j -38.1 k |
0.0 a -39.2 b -9.6 c 86.3 d 86.1 e 97.6 f 68.6 h 76.5 i 3.4 j -36.0 k |
0.0 a -40.4 b -9.7 c 88.1 d 88.1 e 99.2 f 66.4 g 69.1 h 78.3 i 2.8 j -38.1 k |
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B3LYP | 0.0 a -37.2 b -6.0 c 70.7 d 71.5 e 79.1 f 55.7 g 58.7 h 65.0 i -17.6 j -59.1 k |
0.0 a -38.7 b -8.8 c 62.6 d 64.3 e 75.7 f 47.0 g 49.2 h 56.0 i -1.5 j -43.4 k |
0.0 a -39.2 b -9.2 c 75.3 d 77.3 e 88.4 f 60.1 g 61.8 h 67.5 i -1.3 j -40.8 k |
0.0 a -38.0 b -9.0 c 78.0 d 78.3 e 89.8 f 59.4 g 62.4 h 70.4 i 2.9 j -38.4 k |
0.0 a -39.4 b -8.9 c 76.1 d 77.8 e 88.5 f 60.0 g 61.7 h 68.4 i -3.6 j -43.6 k |
0.0 a -38.8 b -9.3 c 81.1 d 81.5 e 93.7 f 62.8 g 65.5 h 72.9 i -1.7 j -40.5 k |
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B3LYPultrafine | 0.0 a -38.8 b -9.2 c 81.1 d 81.5 e 93.6 f 62.8 g 65.5 h 72.9 i -1.6 j -40.5 k |
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M06-2X | 0.0 a -38.8 b -6.4 c 83.9 d 84.5 e 91.3 f 65.4 g 68.1 h 77.2 i -10.8 j -53.3 k |
0.0 a -40.0 b -9.3 c 74.3 d 75.8 e 85.3 f 54.7 g 57.2 h 65.9 i 6.3 j -35.9 k |
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PBE1PBE | 0.0 a -40.7 b -9.5 c 68.5 d 70.2 e 80.6 f 50.1 g 52.0 h 59.9 i -1.8 j -44.7 k |
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HSEh1PBE | 0.0 a -39.1 b -6.5 c 77.0 d 77.8 e 84.5 f 59.6 g 62.4 h 69.4 i -19.0 j -61.1 k |
0.0 a -40.6 b -9.5 c 68.1 d 69.6 e 80.3 f 49.8 g 51.8 h 59.6 i -2.1 j -44.8 k |
0.0 a -41.0 b -9.8 c 80.9 d 82.8 e 93.2 f 63.0 g 64.6 h 71.4 i -1.0 j -41.4 k |
0.0 a -40.7 b -9.9 c 86.2 d 86.3 e 97.6 f 64.9 g 67.6 h 76.3 i -0.1 j -41.0 k |
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TPSSh | 0.0 a -38.9 b -8.9 c 60.5 d 62.4 e 74.1 f 45.5 g 46.9 h 54.5 i -3.1 j -45.7 k |
0.0 a -39.2 b -9.2 c 72.6 d 74.7 e 86.2 f 58.0 g 58.9 h 65.5 i -2.2 j -42.4 k |
0.0 a -38.0 b -9.1 c 75.3 d 75.6 e 87.8 f 57.4 g 59.5 h 2.0 j -39.9 k |
0.0 a -38.9 b -9.3 c 78.0 d 78.4 e 90.9 f 60.0 g 62.1 h 70.6 i -1.0 j -41.9 k |
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wB97X-D | 0.0 a -38.9 b -6.6 c 72.6 d 75.2 e 79.9 f 56.6 g 58.4 h 65.4 i -21.0 j -63.4 k |
0.0 a -40.7 b -9.9 c 62.9 d 66.1 e 75.0 f 45.5 g 46.7 h 55.0 i -2.5 j -45.5 k |
0.0 a -41.0 b -10.1 c 75.4 d 78.9 e 87.8 f 58.4 g 59.4 h 66.5 i -1.1 j -41.8 k |
0.0 a -41.9 b -10.1 c 75.3 d 78.0 e 86.9 f 56.8 g 58.2 h 66.7 i -2.1 j -44.6 k |
0.0 a -40.9 b -9.9 c 75.2 d 78.4 e 86.8 f 57.4 g 58.5 h -3.6 j -44.5 k |
0.0 a -41.0 b -10.1 c 75.4 d 78.9 e 87.8 f 58.4 g 59.4 h 66.5 i -1.1 j -41.8 k |
0.0 a -40.8 b -10.3 c 79.1 d 80.7 e 90.5 f 58.5 g 61.0 h 69.8 i -1.3 j -42.4 k |
0.0 a -40.3 b -10.3 c 79.5 d 81.0 e 91.2 f 59.0 g 61.6 h 70.0 i -2.0 j -41.9 k |
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B97D3 | 0.0 a -36.5 b -6.1 c 63.0 d 64.9 e 72.6 f 49.9 g 50.9 h -23.2 j -65.5 k |
0.0 a -37.4 b -8.4 c 58.5 d 61.2 e 71.6 f 44.9 g 44.9 h -5.8 j -48.2 k |
0.0 a -37.8 b -8.7 c 70.6 d 73.7 e 83.7 f 57.4 g 57.0 h -5.1 j -45.0 k |
0.0 a -39.0 b -8.6 c 73.8 e 83.7 f 56.8 g 56.5 h -5.5 j -47.6 k |
0.0 a -37.3 b -8.6 c 76.7 e 59.0 g 59.2 h -5.6 j -45.1 k |
0.0 a -37.9 b -8.4 c 71.7 d 74.8 e 84.3 f 57.7 g 57.3 h 64.5 i -6.5 j -47.1 k |
0.0 a -37.8 b -8.7 c 77.8 e 59.6 g 60.0 h -4.2 j -45.1 k |
0.0 a -37.2 b -8.7 c 76.5 d 78.4 e 89.1 f 60.7 g 61.0 h 68.8 i -4.4 j -44.0 k |
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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 -36.0 b -5.2 c 62.2 d 63.2 e 69.5 f 46.5 g 48.9 h 59.3 i -8.0 j -50.1 k |
0.0 a -37.4 b -6.0 c 72.7 d 75.8 e 85.7 f 57.3 g 58.3 h 68.6 i 11.3 j -32.9 k |
0.0 a -39.6 b -6.7 c 70.7 e 51.4 g 51.8 h 2.2 j -41.7 k |
NC NC |
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MP3=FULL | 0.0 a -38.4 b -7.6 c 61.7 d 63.5 e 73.5 f 44.6 g 48.7 h 8.2 j -33.7 k |
0.0 a -38.4 b -8.1 c 76.5 e 57.7 g 60.7 h 9.2 j -30.0 k |
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B2PLYP | 0.0 a -39.4 b -8.8 c 62.3 d 64.3 e 75.6 f 46.3 g 48.4 h 56.4 i 0.0 j -42.8 k |
0.0 a -39.7 b -9.4 c 82.2 d 82.7 e 94.8 f 62.9 g 65.8 h 74.7 i 2.1 j -38.6 k |
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B2PLYP=FULLultrafine | 0.0 a -39.4 b -8.8 c 62.6 d 64.5 e 75.8 f 46.5 g 48.6 h 0.0 j -42.8 k |
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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 | ||
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hartree fock | HF | 0.0 a -47.2 b -16.5 c 65.3 d 63.2 e 78.6 f 36.9 g 43.9 h 53.8 i -2.3 j -42.8 k |
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density functional | B1B95 | 0.0 a -41.7 b -11.6 c 75.5 d 79.7 e 88.4 f 69.6 g 70.8 h 68.8 i -23.5 j -58.8 k |
0.0 a -40.3 b -9.7 c 68.4 d 71.6 e 79.6 f 51.2 g 52.2 h 57.4 i 0.9 j -39.0 k |
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B3LYP | 0.0 a -39.2 b -9.3 c 80.8 d 81.4 e 93.1 f 62.1 g 64.8 h 72.6 i -1.5 j -41.2 k |
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PBEPBE | 0.0 a -38.5 b -8.5 c 80.5 d 81.7 e 91.8 f 63.1 g 63.3 h -4.3 j -44.7 k |
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Moller Plesset perturbation | MP2 | 0.0 a -37.1 b -6.5 c 98.3 d 99.5 e 111.2 f 81.2 h 15.9 j -25.4 k |
aug-cc-pVTZ | ||
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Moller Plesset perturbation | MP2FC// MP2FC/6-31G* | 0.0 a -36.8 b -6.4 c 99.7 d 100.6 e 83.8 h -26.3 k |
Coupled Cluster | CCSD// MP2FC/6-31G* | 0.0 a -40.3 b -10.8 c 72.3 d 72.1 e 56.1 h -34.9 k |
CCSD(T)// MP2FC/6-31G* | 0.0 a -39.5 b -10.0 c 75.0 d 75.5 e 59.2 h -34.3 k |