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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 | 9000004 | 3(2H)-Pyridinone | ![]() |
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b | C5H5NO | 9000015 | 3(6H)-Pyridinone | ![]() |
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c | C5H5NO | 9000026 | 3(4H)-Pyridinone | ![]() |
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d | C5H5NO | 9000037 | 2(5H)-Pyridinone | ![]() |
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e | C5H5NO | 9000048 | 2(3H)-Pyridinone | ![]() |
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f | C5H5NO | 9000059 | 4(3H)-Pryidinone | ![]() |
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g | C5H5NO | 9000060 | 4(1H)-Pryidinone | ![]() |
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h | C5H5NO | 72762006 | 2(1H)-Pyridinone | ![]() |
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i | C5H5NO | 109104 | 2-Pyridinol | ![]() |
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j | C5H5NO | 109002 | 3-Pyridinol | 0.0 | ![]() |
k | C5H5NO | 626642 | 4-Pyridinol | 13.4 | ![]() |
semi-empirical | PM3 | 48.1 a 54.0 b 49.6 c 42.7 d 38.6 e 42.1 f 31.6 g -5.7 h -16.0 i 0.0 j -4.2 k |
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composite | G3B3 | 73.5 a 73.9 b 84.1 c 53.0 d 57.2 e 66.0 f 5.3 g -33.7 h -38.8 i 0.0 j -9.4 k |
G3MP2 | 78.9 a 78.9 b 89.8 c 58.3 d 61.4 e 71.2 f 8.5 g -30.4 h -37.4 i 0.0 j -8.2 k |
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G4 | 73.0 a 73.7 b 83.5 c 52.5 d 55.6 e 65.2 f 4.9 g -34.4 h -38.9 i 0.0 j -9.0 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 | 90.2 a 89.7 b 97.9 c 68.7 d 74.0 e 81.2 f -2.9 g -47.3 h -43.1 i 0.0 j -9.6 k |
50.2 a 50.3 b 64.1 c 25.6 d 31.2 e 40.5 f -2.8 g -47.0 h -47.9 i 0.0 j -15.7 k |
65.1 a 65.1 b 79.4 c 41.0 d 46.3 e -0.3 g -42.4 h -48.4 i 0.0 j -16.2 k |
63.2 a 60.5 b 76.8 c 34.6 d 42.0 e 51.7 f -4.5 g -44.6 h -47.6 i 0.0 j -16.7 k |
64.4 a 64.3 b 77.9 c 39.8 d 45.0 e 53.7 f -1.1 g -42.9 h -47.5 i 0.0 j -15.7 k |
65.7 a 62.8 b 79.2 c 36.9 d 44.4 e 54.2 f -43.2 h -47.6 i 0.0 j -16.8 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 | 56.5 a 58.2 b 69.7 c 44.0 d 44.9 e 51.9 f -4.6 g -46.6 h -36.9 i 0.0 j -7.9 k |
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B1B95 | 82.4 a 89.3 b 91.0 c 72.0 d 68.3 e 82.1 f 45.8 g 0.2 h -33.1 i 0.0 j -5.6 k |
77.0 a 77.6 b 84.6 c 59.9 d 62.5 e 70.3 f -18.0 g -60.2 h -39.2 i 0.0 j -6.4 k |
77.0 a 77.6 b 84.6 c 59.9 d 62.4 e 70.3 f -18.0 g -60.2 h -39.2 i 0.0 j -6.4 k |
79.9 a 82.8 b 92.3 c 68.8 d 70.6 e 74.7 f -20.8 g -61.0 h -39.1 i 0.0 j -6.7 k |
81.8 a 83.2 b 93.3 c 63.3 d 64.8 e 73.6 f 5.5 g -37.5 h -40.4 i 0.0 j -9.2 k |
82.8 a 84.4 b 94.9 c 65.0 d 66.2 e 73.9 f 1.4 g -39.5 h -40.9 i 0.0 j -9.6 k |
67.6 a 68.3 b 79.4 c 48.6 d 50.4 e 59.2 f -7.8 g -51.0 h -42.5 i 0.0 j -9.7 k |
83.2 a 84.0 b 94.5 c 64.0 d 65.4 e 74.6 f 1.0 g -41.8 h -41.9 i 0.0 j -9.5 k |
86.5 a 86.0 b 97.3 c 65.1 d 67.7 e 77.7 f 5.7 g -36.6 h -39.7 i 0.0 j -9.4 k |
84.0 a 83.9 b 94.9 c 64.0 d 66.3 e 75.4 f 3.9 g -38.4 h -40.5 i 0.0 j -9.2 k |
89.1 a 88.6 b 100.3 c 67.2 d 69.8 e 79.5 f 2.8 g -38.4 h -40.9 i 0.0 j -9.8 k |
87.3 a 86.6 b 98.7 c 69.3 e 77.7 f 3.4 g -36.3 h -39.6 i 0.0 j -9.7 k |
89.1 a 88.6 b 100.3 c 67.2 d 69.8 e 79.5 f 2.8 g -38.4 h -40.9 i 0.0 j -9.8 k |
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B3LYP | 71.6 a 72.1 b 80.1 c 56.5 d 59.8 e 66.2 f -17.7 g -59.4 h -37.6 i 0.0 j -6.1 k |
63.5 a 64.8 b 76.6 c 47.7 d 49.9 e 57.0 f -1.3 g -43.7 h -39.1 i 0.0 j -8.9 k |
76.0 a 77.7 b 89.2 c 60.7 d 62.4 e 68.4 f -1.2 g -41.1 h -39.7 i 0.0 j -9.3 k |
78.9 a 78.8 b 90.9 c 60.2 d 63.2 e 71.6 f 3.1 g -38.6 h -38.4 i 0.0 j -9.1 k |
76.8 a 78.3 b 89.4 c 60.6 d 62.2 e 69.4 f -3.5 g -43.9 h -39.9 i 0.0 j -9.1 k |
82.0 a 82.0 b 94.6 c 63.4 d 66.1 e 73.9 f -1.7 g -40.8 h -39.2 i 0.0 j -9.4 k |
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B3LYPultrafine | NC |
82.0 a 82.0 b 94.6 c 63.4 d 66.2 e 73.9 f -1.6 g -40.8 h -39.2 i 0.0 j -9.4 k |
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M06-2X | 84.8 a 85.1 b 92.1 c 66.3 d 69.3 e 78.2 f -10.9 g -53.6 h -39.0 i 0.0 j -6.5 k |
75.0 a 76.3 b 86.1 c 55.4 d 57.9 e 66.8 f 6.5 g -36.2 h -40.5 i 0.0 j -9.5 k |
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PBEPBEultrafine | NC |
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PBE1PBE | 69.3 a 70.7 b 81.5 c 50.9 d 52.7 e 61.0 f -1.6 g -45.0 h -41.1 i 0.0 j -9.6 k |
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HSEh1PBE | 77.9 a 78.3 b 85.5 c 60.5 d 63.5 e 70.6 f -19.2 g -61.4 h -39.4 i 0.0 j -6.6 k |
68.9 a 70.2 b 81.3 c 50.5 d 52.6 e 60.7 f -1.9 g -45.1 h -41.0 i 0.0 j -9.6 k |
81.7 a 83.2 b 94.1 c 63.7 d 65.2 e 72.4 f -0.9 g -41.7 h -41.5 i 0.0 j -9.9 k |
87.1 a 86.8 b 98.7 c 65.6 d 68.3 e 77.4 f -0.1 g -41.3 h -41.1 i 0.0 j -10.0 k |
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TPSSh | 61.4 a 62.9 b 75.1 c 46.3 d 47.6 e 55.6 f -2.9 g -45.9 h -39.3 i 0.0 j -9.0 k |
73.5 a 75.2 b 87.2 c 58.7 d 59.5 e 66.6 f -2.1 g -42.8 h -39.6 i 0.0 j -9.3 k |
76.3 a 76.2 b 88.9 c 58.2 d 60.3 e 2.3 g -40.1 h -38.4 i 0.0 j -9.2 k |
79.0 a 79.0 b 91.9 c 60.8 d 62.8 e 71.8 f -0.9 g -42.2 h -39.3 i 0.0 j -9.4 k |
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wB97X-D | 73.5 a 75.8 b 80.9 c 57.6 d 59.5 e 66.6 f -21.2 g -63.7 h -39.3 i 0.0 j -6.7 k |
63.7 a 66.7 b 76.0 c 46.3 d 47.5 e 56.0 f -2.4 g -45.8 h -41.1 i 0.0 j -10.0 k |
76.3 a 79.4 b 88.7 c 59.2 d 60.0 e 67.5 f -1.1 g -42.2 h -41.5 i 0.0 j -10.3 k |
76.2 a 78.5 b 87.8 c 57.6 d 58.8 e 67.9 f -2.1 g -44.9 h -42.4 i 0.0 j -10.3 k |
76.1 a 79.0 b 87.7 c 58.4 d 59.0 e -3.5 g -44.8 h -41.3 i 0.0 j -10.0 k |
76.3 a 79.4 b 88.7 c 59.2 d 60.0 e 67.5 f -1.1 g -42.2 h -41.5 i 0.0 j -10.3 k |
80.0 a 81.3 b 91.6 c 59.3 d 61.6 e 71.0 f -1.3 g -42.8 h -41.3 i 0.0 j -10.5 k |
80.5 a 81.5 b 92.3 c 59.8 d 62.2 e 71.2 f -2.0 g -42.2 h -40.7 i 0.0 j -10.4 k |
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B97D3 | 64.1 a 65.5 b 73.7 c 51.0 d 52.0 e -23.2 g -65.7 h -36.8 i 0.0 j -6.1 k |
59.5 a 61.7 b 72.7 c 45.8 d 45.7 e -5.5 g -48.4 h -37.8 i 0.0 j -8.5 k |
71.7 a 74.2 b 84.8 c 58.2 d 57.6 e -4.9 g -45.3 h -38.3 i 0.0 j -8.8 k |
74.3 b 84.9 c 57.7 d 57.2 e -5.4 g -47.8 h -39.5 i 0.0 j -8.7 k |
77.3 b 59.9 d 59.9 e -5.5 g -45.4 h -37.7 i 0.0 j -8.8 k |
75.3 b 58.6 d 57.8 e -6.3 g -47.4 h -38.3 i 0.0 j -8.5 k |
78.4 b 60.5 d 60.7 e -4.0 g -45.3 h -38.2 i 0.0 j -8.8 k |
79.0 b 61.5 d 61.7 e -4.3 g -44.3 h -37.7 i 0.0 j -8.8 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 | ||
Moller Plesset perturbation | MP2 | 63.1 a 63.8 b 70.4 c 47.3 d 49.6 e 60.3 f -8.1 g -50.4 h -36.4 i 0.0 j -5.3 k |
73.6 a 76.1 b 86.6 c 57.9 d 58.5 e 11.6 g -33.1 h -37.8 i 0.0 j -6.1 k |
71.2 b 52.2 d 52.0 e 2.4 g -42.0 h -40.1 i 0.0 j -6.8 k |
b e |
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MP3=FULL | 62.4 a 63.8 b 74.2 c 45.1 d 49.0 e 8.4 g -33.9 h -38.9 i 0.0 j -7.8 k |
76.5 b 58.0 d 60.4 e 9.6 g -30.3 h -39.1 i 0.0 j -8.3 k |
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B2PLYP | 63.1 a 64.7 b 76.5 c 46.9 d 49.0 e 57.4 f 0.2 g -43.0 h -39.9 i 0.0 j -9.0 k |
83.1 a 83.2 b 95.8 c 63.5 d 66.5 e 75.8 f 2.2 g -38.9 h -40.2 i 0.0 j -9.5 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 | 65.9 a 63.4 b 79.3 c 37.2 d 44.5 e 54.5 f -2.3 g -43.3 h -47.8 i 0.0 j -16.8 k |
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density functional | B1B95 | 76.2 a 80.3 b 89.2 c 70.3 d 71.7 e 69.7 f -23.7 g -59.2 h -42.1 i 0.0 j -11.6 k |
69.3 a 72.2 b 80.6 c 51.9 d 53.0 e 58.5 f 1.0 g -39.2 h -40.7 i 0.0 j -9.8 k |
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B3LYP | 81.6 a 81.8 b 94.0 c 62.7 d 65.4 e 73.7 f -1.4 g -41.5 h -39.6 i 0.0 j -9.4 k |
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PBEPBE | 81.6 a 82.3 b 93.0 c 63.9 d 64.0 e -4.2 g -44.9 h -38.9 i 0.0 j -8.6 k |
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Moller Plesset perturbation | MP2 | 99.4 a 99.9 b 112.3 c 81.7 e 15.9 g -25.8 h -37.6 i 0.0 j -6.6 k |