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 | 1.6089 25 |
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PM3 | 1.5771 27 |
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PM6 | 1.5518 29 |
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composite | G2 | 1.5823 25 |
G3 | 1.5823 25 |
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G3B3 | 1.5994 29 |
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G3MP2 | 1.5772 3 |
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G4 | 1.5871 31 |
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CBS-Q | 1.5891 25 |
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 | 1.6695 29 |
1.5872 29 |
1.6674 29 |
1.5873 29 |
1.6441 29 |
1.6551 29 |
1.6044 32 |
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density functional | BLYP | 1.6346 14 |
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B1B95 | 1.6682 5 |
1.6004 6 |
1.6070 14 |
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B3LYP | 1.6967 28 |
1.6129 28 |
1.6966 28 |
1.6149 28 |
1.6698 28 |
1.6813 28 |
1.6346 29 |
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B3LYPultrafine | 1.6157 14 |
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B3PW91 | 1.6124 14 |
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mPW1PW91 | 1.6085 14 |
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M06-2X | 1.6048 14 |
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PBEPBE | 1.6435 29 |
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PBEPBEultrafine | 1.6293 14 |
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PBE1PBE | 1.6089 14 |
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HSEh1PBE | 1.6095 14 |
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TPSSh | 1.6163 14 |
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wB97X-D | 1.6935 24 |
1.6087 24 |
1.6933 24 |
1.6105 24 |
1.6662 24 |
1.6759 24 |
1.6103 14 |
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B97D3 | 1.6263 14 |
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Moller Plesset perturbation | MP2 | 1.7095 28 |
1.6188 28 |
1.7083 29 |
1.6210 29 |
1.6818 29 |
1.6900 28 |
1.6319 29 |
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MP2=FULL | 1.6089 14 |
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MP3 | 1.6034 10 |
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MP3=FULL | 1.6005 10 |
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MP4 | 1.6147 10 |
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MP4=FULL | 1.6116 10 |
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B2PLYP | 1.6124 14 |
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B2PLYP=FULL | 1.6115 14 |
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B2PLYP=FULLultrafine | 1.6115 14 |
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Configuration interaction | CID | 1.5946 14 |
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CISD | 1.5952 14 |
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Quadratic configuration interaction | QCISD | 1.6061 14 |
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QCISD(T) | 1.6093 14 |
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QCISD(T)=FULL | 1.6066 14 |
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Coupled Cluster | CCD | 1.6032 14 |
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CCSD | 1.6048 14 |
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CCSD=FULL | 1.6020 14 |
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CCSD(T) | 1.6087 14 |
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CCSD(T)=FULL | 1.6060 14 |