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 | 2.1310 5 |
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PM3 | 2.1542 5 |
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PM6 | 2.3578 5 |
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composite | G2 | 2.2021 5 |
G3 | 2.2021 5 |
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G3B3 | 2.1879 5 |
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G3MP2 | 2.0006 1 |
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G4 | 2.1760 5 |
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CBS-Q | 2.2012 5 |
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 | 2.3944 5 |
2.3549 5 |
2.3134 5 |
2.3160 5 |
2.3613 5 |
2.3552 5 |
2.1272 5 |
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ROHF | 1.9856 1 |
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density functional | BLYP | 1.9837 1 |
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B1B95 | 1.9619 1 |
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B3LYP | 2.2393 5 |
2.2308 5 |
2.1850 5 |
2.1774 5 |
2.2057 5 |
2.2045 5 |
2.1214 5 |
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B3LYPultrafine | 1.9691 1 |
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B3PW91 | 1.9648 1 |
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mPW1PW91 | 1.9625 1 |
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M06-2X | 1.9629 1 |
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PBEPBE | 2.1253 5 |
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PBEPBEultrafine | 1.9730 1 |
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PBE1PBE | 1.9613 1 |
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HSEh1PBE | 1.9627 1 |
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TPSSh | 1.9710 1 |
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wB97X-D | 1.9936 2 |
1.9956 2 |
1.9239 2 |
1.9330 2 |
1.9647 2 |
1.9598 2 |
1.9663 1 |
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B97D3 | 1.9967 1 |
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Moller Plesset perturbation | MP2 | 2.2657 5 |
2.2387 5 |
2.1988 5 |
2.1758 5 |
2.2444 5 |
2.2362 5 |
2.1354 5 |
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MP2=FULL | 1.9773 1 |
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MP3 | 1.9804 1 |
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MP3=FULL | 1.9713 1 |
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MP4 | 1.9867 1 |
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MP4=FULL | 1.9767 1 |
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B2PLYP | 1.9737 1 |
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B2PLYP=FULL | 1.9708 1 |
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B2PLYP=FULLultrafine | 1.9708 1 |
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Configuration interaction | CID | 1.9784 1 |
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CISD | 1.9791 1 |
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Quadratic configuration interaction | QCISD | 1.9839 1 |
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QCISD(T) | 1.9850 1 |
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QCISD(T)=FULL | 1.9756 1 |
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QCISD(TQ) | 1.9843 1 |
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Coupled Cluster | CCD | 1.9827 1 |
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CCSD | 1.9833 1 |
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CCSD=FULL | 1.9746 1 |
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CCSD(T) | 1.9847 1 |
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CCSD(T)=FULL | 1.9755 1 |