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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: Calculated > Geometry > Calculated geometry > One type of bond | |
| semi-empirical | AM1 | 1.9956 1 |
|---|---|---|
| PM3 | 1.8734 1 |
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| PM6 | 2.0773 1 |
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| composite | G2 | 2.0903 1 |
| G3 | 2.0914 1 |
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| G3B3 | 2.0809 1 |
|
| G4 | 2.0738 1 |
|
| CBS-Q | 2.0895 1 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.1071 1 |
2.0834 1 |
2.0764 1 |
2.0811 1 |
2.0846 1 |
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| density functional | BLYP | 2.0901 1 |
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| B1B95 | 2.0660 1 |
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| B3LYP | 2.0995 1 |
2.0790 1 |
2.0684 1 |
2.0675 1 |
2.0751 1 |
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| B3LYPultrafine | 2.0751 1 |
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| B3PW91 | 2.0715 1 |
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| mPW1PW91 | 2.0687 1 |
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| M06-2X | 2.0640 1 |
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| PBEPBE | 2.0806 1 |
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| PBEPBEultrafine | 2.0806 1 |
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| PBE1PBE | 2.0684 1 |
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| HSEh1PBE | 2.0689 1 |
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| TPSSh | 2.0801 1 |
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| wB97X-D | 2.0943 1 |
2.0741 1 |
2.0621 1 |
2.0621 1 |
2.0670 1 |
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| B97D3 | 2.0919 1 |
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| Moller Plesset perturbation | MP2 | 2.1285 1 |
2.0976 1 |
2.0942 1 |
2.0977 1 |
2.0803 1 |
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| MP2=FULL | 2.0668 1 |
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| MP3 | 2.0788 1 |
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| MP4 | 2.0829 1 |
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| MP4=FULL | 2.0707 1 |
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| B2PLYP | 2.0754 1 |
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| B2PLYP=FULL | 2.0715 1 |
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| B2PLYP=FULLultrafine | 2.0715 1 |
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| Configuration interaction | CID | 2.0743 1 |
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| CISD | 2.0749 1 |
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| Quadratic configuration interaction | QCISD | 2.0817 1 |
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| QCISD(T) | 2.0827 1 |
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| QCISD(T)=FULL | 2.0715 1 |
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| Coupled Cluster | CCD | 2.0804 1 |
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| CCSD | 2.0813 1 |
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| CCSD=FULL | 2.0695 1 |
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| CCSD(T) | 2.0826 1 |
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| CCSD(T)=FULL | 2.0714 1 |