Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
semi-empirical | AM1 | 2.3911 1 |
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PM3 | 2.5801 1 |
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PM6 | 1.6325 1 |
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composite | G2 | 2.9271 1 |
G3 | 2.9271 1 |
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G3B3 | 2.8994 1 |
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G4 | 2.8868 1 |
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CBS-Q | 2.9271 1 |
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 | 2.9268 1 |
2.9196 1 |
2.9475 1 |
2.9286 1 |
2.9560 1 |
2.9805 1 |
2.9329 1 |
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density functional | BLYP | 2.9168 1 |
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B1B95 | 2.8954 1 |
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B3LYP | 2.9285 1 |
2.9134 1 |
2.9345 1 |
2.9150 1 |
2.9271 1 |
2.9351 1 |
2.8933 1 |
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B3LYPultrafine | 2.8933 1 |
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B3PW91 | 2.9044 1 |
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mPW1PW91 | 2.9012 1 |
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M06-2X | 2.8697 1 |
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PBEPBE | 2.9159 1 |
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PBEPBEultrafine | 2.9159 1 |
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PBE1PBE | 2.8996 1 |
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HSEh1PBE | 2.9020 1 |
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TPSSh | 2.9105 1 |
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wB97X-D | 2.8971 1 |
2.8884 1 |
2.9063 1 |
2.8914 1 |
2.9251 1 |
2.9361 1 |
2.8902 1 |
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B97D3 | 3.1760 1 |
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Moller Plesset perturbation | MP2 | 2.9658 1 |
2.8979 1 |
2.9586 1 |
2.8896 1 |
2.9669 1 |
2.9911 1 |
2.9012 1 |
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MP2=FULL | 2.8896 1 |
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MP3 | 2.8921 1 |
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MP3=FULL | 2.8822 1 |
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MP4 | 2.8913 1 |
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MP4=FULL | 2.8819 1 |
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B2PLYP | 2.8902 1 |
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B2PLYP=FULL | 2.8864 1 |
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B2PLYP=FULLultrafine | 2.8864 1 |
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Configuration interaction | CID | 2.8816 1 |
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CISD | 2.8857 1 |
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Quadratic configuration interaction | QCISD | 2.8817 1 |
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QCISD(T) | 2.8812 1 |
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QCISD(T)=FULL | 2.8730 1 |
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Coupled Cluster | CCD | 2.8767 1 |
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CCSD | 2.8808 1 |
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CCSD=FULL | 2.8737 1 |
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CCSD(T) | 2.8807 1 |
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CCSD(T)=FULL | 2.8725 1 |