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 | 1.4771 4 |
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PM3 | 1.5265 1 |
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PM6 | 1.5993 4 |
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composite | G2 | 1.5857 3 |
G3 | 1.5857 3 |
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G3B3 | 1.6066 3 |
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G3MP2 | 1.6008 2 |
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G4 | 1.6269 4 |
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CBS-Q | 1.5891 3 |
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 | 1.6731 4 |
1.6342 4 |
1.6682 4 |
1.6204 4 |
1.6549 4 |
1.6511 4 |
1.6060 4 |
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density functional | BLYP | 1.6101 1 |
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B1B95 | 1.6591 1 |
1.6333 1 |
1.5939 1 |
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B3LYP | 1.6961 4 |
1.6584 4 |
1.6902 4 |
1.6454 4 |
1.6754 4 |
1.6678 4 |
1.6182 4 |
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B3LYPultrafine | 1.5993 1 |
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B3PW91 | 1.5992 1 |
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mPW1PW91 | 1.5969 1 |
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M06-2X | 1.5924 1 |
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PBEPBE | 1.6278 4 |
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PBEPBEultrafine | 1.6087 1 |
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PBE1PBE | 1.5980 1 |
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HSEh1PBE | 1.5982 1 |
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TPSSh | 1.6023 1 |
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wB97X-D | 1.6552 1 |
1.6295 1 |
1.6479 1 |
1.6159 1 |
1.6368 1 |
1.6270 1 |
1.5956 1 |
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B97D3 | 1.6076 1 |
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Moller Plesset perturbation | MP2 | 1.7089 4 |
1.6580 4 |
1.6954 4 |
1.6409 4 |
1.6839 4 |
1.6802 4 |
1.6235 4 |
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MP2=FULL | 1.6014 1 |
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B2PLYP | 1.6026 1 |
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B2PLYP=FULL | 1.6017 1 |
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B2PLYP=FULLultrafine | 1.6017 1 |
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Configuration interaction | CID | 1.5946 1 |
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CISD | 1.5970 1 |
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Quadratic configuration interaction | QCISD | 1.6047 1 |
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QCISD(T) | 1.6099 1 |
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QCISD(T)=FULL | 1.6073 1 |
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Coupled Cluster | CCD | 1.5983 1 |
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CCSD | 1.6017 1 |
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CCSD=FULL | 1.5989 1 |
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CCSD(T) | 1.6083 1 |
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CCSD(T)=FULL | 1.6055 1 |