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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 |
---|---|---|---|---|---|
a | C6H5OH | 108952 | phenol | ![]() |
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b | C6H6O | 5664335 | 2,5-Cyclohexadienone | ![]() |
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c | C6H6O | 24599573 | 2,4-Cyclohexadienone | ![]() |
composite | G3B3 | 0.0 a 66.5 b |
---|---|---|
G4 | NC NC |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 86.9 b |
0.0 a 79.9 b 87.0 c |
0.0 a 79.9 b |
0.0 a 83.3 b |
0.0 a 41.7 b 49.5 c |
0.0 a 55.1 b |
0.0 a 57.6 b 65.0 c |
0.0 a 38.2 b |
0.0 a 55.0 b |
0.0 a 52.3 b |
0.0 a 63.2 c |
0.0 a 56.8 b 64.6 c |
0.0 a 53.7 b |
0.0 a 55.9 b |
0.0 a 53.6 b |
0.0 a 56.3 b |
0.0 a 56.2 b 65.7 c |
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 |
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BLYP | 0.0 a 78.4 b |
0.0 a 52.1 b |
0.0 a 52.1 b |
0.0 a 58.1 b |
0.0 a 50.2 b 52.5 c |
0.0 a 60.6 b |
0.0 a 62.4 b |
0.0 a 48.4 b |
0.0 a 63.1 b |
0.0 a 64.5 b |
0.0 a 63.5 b |
0.0 a 67.4 b |
||||||
B1B95 | 0.0 a 93.0 b |
0.0 a 78.2 b |
0.0 a 78.2 b |
0.0 a 87.9 b |
0.0 a 62.1 b |
0.0 a 106.6 b |
0.0 a 85.7 b 77.2 c |
0.0 a 70.4 b |
0.0 a 86.4 b |
0.0 a 86.2 b |
0.0 a 84.3 b |
0.0 a 79.3 b |
0.0 a 77.4 b |
0.0 a 80.1 b |
||||
B3LYP | 0.0 a 85.0 b |
0.0 a 62.2 b 66.3 c |
0.0 a 62.2 b |
0.0 a 68.4 b |
0.0 a 55.8 b 59.3 c |
0.0 a 66.9 b |
0.0 a 68.7 b 71.7 c |
0.0 a 53.6 b |
0.0 a 69.0 b |
0.0 a 70.1 b 74.5 c |
0.0 a 70.6 b 73.8 c |
0.0 a 68.9 b |
0.0 a 73.0 b |
0.0 a 72.1 b |
0.0 a 74.0 b 78.1 c |
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B3LYPultrafine | 0.0 a 55.8 b |
0.0 a 74.0 b 78.1 c |
||||||||||||||||
B3PW91 | 0.0 a 86.2 b |
0.0 a 64.6 b |
0.0 a 64.6 b |
0.0 a 70.6 b |
0.0 a 58.9 b |
0.0 a 70.3 b |
0.0 a 71.7 b |
0.0 a 56.0 b |
0.0 a 72.1 b |
0.0 a 73.4 b |
0.0 a 71.3 b |
0.0 a 76.3 b |
||||||
mPW1PW91 | 0.0 a 88.2 b |
0.0 a 61.2 b |
0.0 a 67.2 b |
0.0 a 72.9 b |
0.0 a 54.2 b |
0.0 a 66.0 b |
0.0 a 67.5 b |
0.0 a 51.3 b |
0.0 a 73.3 b |
0.0 a 74.5 b |
0.0 a 66.6 b |
0.0 a 71.8 b |
0.0 a 74.9 b |
|||||
M06-2X | 0.0 a 74.8 b 80.0 c |
0.0 a 66.6 b |
||||||||||||||||
PBEPBE | 0.0 a 83.1 b |
0.0 a 55.9 b |
0.0 a 55.8 b |
0.0 a 61.5 b |
0.0 a 54.9 b |
0.0 a 66.0 b |
0.0 a 67.0 b |
0.0 a 52.4 b |
0.0 a 68.1 b |
0.0 a 70.0 b |
0.0 a 67.8 b |
0.0 a 73.0 b |
0.0 a 71.0 b |
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PBEPBEultrafine | 0.0 a 55.0 b |
|||||||||||||||||
PBE1PBE | 0.0 a 60.4 b |
|||||||||||||||||
HSEh1PBE | 0.0 a 66.8 b |
0.0 a 59.9 b |
0.0 a 73.1 b |
0.0 a 77.5 b |
||||||||||||||
TPSSh | 0.0 a 54.1 b 57.3 c |
0.0 a 66.4 b 69.2 c |
0.0 a 72.1 c |
0.0 a 71.0 b 75.1 c |
||||||||||||||
wB97X-D | 0.0 a 64.7 b 67.6 c |
0.0 a 56.7 b 59.2 c |
0.0 a 69.5 b 71.6 c |
0.0 a 69.1 b 71.9 c |
0.0 a 70.0 b 72.3 c |
0.0 a 69.5 b 71.6 c |
0.0 a 72.3 b 75.8 c |
0.0 a 72.8 b 76.4 c |
||||||||||
B97D3 | 0.0 a 55.6 b 58.3 c |
0.0 a 52.6 b 54.5 c |
0.0 a 65.1 b 66.4 c |
0.0 a 65.7 b 67.4 c |
0.0 a 69.2 b |
0.0 a 67.7 b 68.9 c |
0.0 a 70.0 b |
0.0 a 70.9 b 72.9 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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 44.4 b |
0.0 a 56.6 b |
0.0 a 56.6 b |
0.0 a 65.4 b |
0.0 a 67.0 b 70.7 c |
0.0 a 77.2 b |
0.0 a 81.5 b |
0.0 a 63.3 b |
0.0 a 82.5 b |
0.0 a 79.2 b |
0.0 a 90.6 b |
0.0 a 84.2 b |
0.0 a 91.8 b |
||||
MP2=FULL | 0.0 a 83.2 b |
0.0 a 92.2 b |
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MP3 | 0.0 a 55.4 b |
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MP3=FULL | 0.0 a 61.2 c |
|||||||||||||||||
B2PLYP | 0.0 a 55.8 b |
0.0 a 75.0 b 79.9 c |
||||||||||||||||
Coupled Cluster | CCD | 0.0 a 50.3 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 | 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 78.8 b |
0.0 a 34.9 b |
0.0 a 81.3 b |
0.0 a 38.8 b |
0.0 a 85.1 b |
0.0 a 84.9 b |
0.0 a 56.5 b 65.9 c |
||
density functional | B1B95 | 0.0 a 76.9 c |
0.0 a 62.5 c |
|||||||
B3LYP | 0.0 a 67.6 b |
0.0 a 51.3 b |
0.0 a 70.7 b |
0.0 a 55.2 b |
0.0 a 72.8 b |
0.0 a 72.5 b |
0.0 a 73.8 b 77.8 c |
|||
PBEPBE | 0.0 a 73.7 b 76.0 c |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 60.8 b |
0.0 a 56.3 b |
0.0 a 67.0 b |
0.0 a 66.6 b |
0.0 a 91.9 b |