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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 | C6H4F2 | 367113 | orthodifluorobenzene | ![]() |
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b | C6H4F2 | 372189 | metadifluorobenzene | ![]() |
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c | C6H4F2 | 540363 | 1,4-difluorobenzene | ![]() |
composite | G2 | 0.0 a -12.5 c |
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G3B3 | 0.0 a -12.7 c |
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CBS-Q | 0.0 a -33.8 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -9.3 c |
0.0 a -18.3 c |
0.0 a -18.3 c |
0.0 a -19.9 c |
0.0 a -14.7 c |
0.0 a -14.8 c |
0.0 a -13.9 c |
0.0 a -14.5 c |
0.0 a -14.7 c |
0.0 a -13.0 c |
0.0 a -13.7 c |
0.0 a -15.1 c |
0.0 a -13.5 c |
0.0 a -12.9 c |
0.0 a -13.1 c |
0.0 a -12.8 c |
0.0 a -12.7 c |
0.0 a -12.8 c |
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density functional | BLYP | 0.0 a -6.7 c |
0.0 a -13.9 c |
0.0 a -13.9 c |
0.0 a -15.9 c |
0.0 a -13.2 c |
0.0 a -13.1 c |
0.0 a -14.4 c |
0.0 a -14.0 c |
0.0 a -14.1 c |
0.0 a -11.8 c |
0.0 a -13.8 c |
0.0 a -13.6 c |
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B1B95 | 0.0 a -8.0 c |
0.0 a -15.8 c |
0.0 a -15.8 c |
0.0 a -17.5 c |
0.0 a -14.0 c |
0.0 a 2.0 c |
0.0 a -14.4 c |
0.0 a -14.4 c |
0.0 a -14.5 c |
0.0 a -12.5 c |
0.0 a -14.4 c |
0.0 a -13.8 c |
0.0 a -13.6 c |
0.0 a -13.5 c |
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B3LYP | 0.0 a -7.5 c |
0.0 a -15.1 c |
0.0 a -15.1 c |
0.0 a -17.0 c |
0.0 a -13.7 c |
0.0 a -13.7 c |
0.0 a -14.5 c |
0.0 a -14.4 c |
0.0 a -14.4 c |
0.0 a -12.3 c |
0.0 a -13.6 c |
0.0 a -14.3 c |
0.0 a -13.8 c |
0.0 a -13.6 c |
0.0 a -13.7 c |
0.0 a -13.6 c |
0.0 a -13.5 c |
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B3LYPultrafine | 0.0 a -13.7 c |
0.0 a -13.5 c |
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B3PW91 | 0.0 a -7.6 c |
0.0 a -15.4 c |
0.0 a -15.4 c |
0.0 a -17.1 c |
0.0 a -13.7 c |
0.0 a -13.7 c |
0.0 a -14.2 c |
0.0 a -14.2 c |
0.0 a -14.2 c |
0.0 a -12.3 c |
0.0 a -14.2 c |
0.0 a -13.5 c |
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mPW1PW91 | 0.0 a -7.9 c |
0.0 a -15.7 c |
0.0 a -15.7 c |
0.0 a -17.3 c |
0.0 a -13.8 c |
0.0 a -13.8 c |
0.0 a -14.1 c |
0.0 a -14.2 c |
0.0 a -14.2 c |
0.0 a -12.3 c |
0.0 a -14.3 c |
0.0 a -13.5 c |
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M06-2X | 0.0 a -18.0 b -15.9 c |
0.0 a -13.8 c |
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PBEPBE | 0.0 a -7.1 c |
0.0 a -14.2 c |
0.0 a -14.2 c |
0.0 a -15.8 c |
0.0 a -13.0 c |
0.0 a -12.9 c |
0.0 a -13.8 c |
0.0 a -13.7 c |
0.0 a -13.7 c |
0.0 a -11.6 c |
0.0 a -13.6 c |
0.0 a -13.1 c |
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PBE1PBE | 0.0 a -13.7 c |
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HSEh1PBE | 0.0 a -15.7 c |
0.0 a -13.7 c |
0.0 a -14.1 c |
0.0 a -13.5 c |
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TPSSh | 0.0 a -13.3 c |
0.0 a -13.9 c |
0.0 a -11.8 c |
0.0 a -13.2 c |
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wB97X-D | 0.0 a -16.0 c |
0.0 a -14.1 c |
0.0 a -14.5 c |
0.0 a -14.5 c |
0.0 a -13.7 c |
0.0 a -21.1 c |
0.0 a -13.5 c |
0.0 a -13.2 c |
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B97D3 | 0.0 a -14.4 c |
0.0 a -13.0 c |
0.0 a -13.7 c |
0.0 a -13.6 c |
0.0 a -12.5 c |
0.0 a -15.3 b -12.6 c |
0.0 a -12.9 c |
0.0 a -12.8 c |
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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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -8.0 c |
0.0 a -15.5 c |
0.0 a -15.5 c |
0.0 a -18.1 c |
0.0 a -14.8 c |
0.0 a -14.1 c |
0.0 a -14.1 c |
0.0 a -13.8 c |
0.0 a -13.3 c |
0.0 a -12.7 c |
0.0 a -13.8 c |
0.0 a -13.5 c |
0.0 a -13.1 c |
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MP2=FULL | 0.0 a -8.0 c |
0.0 a -15.5 c |
0.0 a -15.5 c |
0.0 a -18.1 c |
0.0 a -14.8 c |
0.0 a -14.0 c |
0.0 a -14.2 c |
0.0 a -13.8 c |
0.0 a -13.4 c |
0.0 a -12.1 c |
0.0 a -13.9 c |
0.0 a -13.9 c |
0.0 a -13.0 c |
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MP3 | 0.0 a -15.0 c |
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MP3=FULL | 0.0 a -14.9 c |
0.0 a -14.0 c |
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B2PLYP | 0.0 a -14.1 c |
0.0 a -13.7 c |
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Configuration interaction | CID | 0.0 a -16.7 c |
0.0 a -16.7 c |
0.0 a -18.9 c |
0.0 a -15.0 c |
0.0 a -14.3 c |
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CISD | 0.0 a -16.7 c |
0.0 a -16.7 c |
0.0 a -18.9 c |
0.0 a -14.9 c |
0.0 a -14.3 c |
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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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -15.1 c |
0.0 a -15.1 c |
0.0 a -17.8 c |
0.0 a -14.4 c |
0.0 a -13.7 c |
0.0 a -14.0 c |
0.0 a -13.4 c |
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Coupled Cluster | CCD | 0.0 a -15.2 c |
0.0 a -15.2 c |
0.0 a -17.8 c |
0.0 a -14.7 c |
0.0 a -13.9 c |
0.0 a -14.0 c |
0.0 a -13.7 c |
0.0 a -13.6 c |
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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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 -21.4 c |
0.0 a -14.6 c |
0.0 a -21.1 c |
0.0 a -14.6 c |
0.0 a -21.3 c |
0.0 a -21.4 c |
0.0 a -13.0 c |
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density functional | B3LYP | 0.0 a -19.4 c |
0.0 a -14.5 c |
0.0 a -19.5 c |
0.0 a -14.5 c |
0.0 a -19.4 c |
0.0 a -19.4 c |
0.0 a -13.4 c |
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PBEPBE | 0.0 a -12.9 c |
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Moller Plesset perturbation | MP2 | 0.0 a -20.3 c |
0.0 a -15.3 c |
0.0 a -20.7 c |
0.0 a -20.7 c |
0.0 a -12.9 c |