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 | 1.7416 4 |
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PM3 | 1.6290 4 |
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PM6 | 1.9451 4 |
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composite | G2 | 2.0837 3 |
G3 | 2.1180 3 |
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G3B3 | 2.1009 3 |
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G4 | 2.1224 4 |
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CBS-Q | 2.1180 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 | 2.2468 4 |
2.1532 4 |
2.2484 4 |
2.1492 4 |
2.2209 4 |
2.1769 3 |
2.0685 4 |
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ROHF | 1.9586 1 |
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density functional | BLYP | 2.0009 1 |
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B1B95 | 1.9681 1 |
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B3LYP | 2.2776 4 |
2.1769 4 |
2.2771 4 |
2.1746 4 |
2.2508 4 |
2.2629 4 |
2.0904 4 |
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B3LYPultrafine | 1.9819 1 |
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B3PW91 | 1.9756 1 |
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mPW1PW91 | 1.9719 1 |
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M06-2X | 1.9689 1 |
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PBEPBE | 2.0509 4 |
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PBEPBEultrafine | 1.9915 1 |
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PBE1PBE | 1.9725 1 |
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HSEh1PBE | 1.9732 1 |
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TPSSh | 1.9780 1 |
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wB97X-D | 2.0695 1 |
2.0102 1 |
2.0671 1 |
2.0018 1 |
2.0327 1 |
2.0304 1 |
1.9658 1 |
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B97D3 | 1.9909 1 |
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Moller Plesset perturbation | MP2 | 2.2944 4 |
2.1773 4 |
2.2916 4 |
2.1738 4 |
2.2640 4 |
2.2835 4 |
2.0845 4 |
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MP2=FULL | 1.9838 1 |
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ROMP2 | 1.9869 1 |
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MP3 | 1.9798 1 |
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MP3=FULL | 1.9775 1 |
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MP4 | 2.0060 1 |
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MP4=FULL | 2.0024 1 |
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B2PLYP | 1.9869 1 |
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B2PLYP=FULL | 1.9856 1 |
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B2PLYP=FULLultrafine | 1.9856 1 |
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Configuration interaction | CID | 1.9724 1 |
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CISD | 1.9762 1 |
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Quadratic configuration interaction | QCISD | 1.9925 1 |
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QCISD(T) | 2.0029 1 |
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QCISD(T)=FULL | 1.9991 1 |
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QCISD(TQ) | 2.0000 1 |
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QCISD(TQ)=FULL | 1.9960 1 |
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Coupled Cluster | CCD | 1.9811 1 |
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CCSD | 1.9877 1 |
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CCSD=FULL | 1.9834 1 |
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CCSD(T) | 2.0000 1 |
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CCSD(T)=FULL | 1.9960 1 |