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 | 1.9437 2 |
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PM3 | 1.8068 2 |
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PM6 | 1.8952 2 |
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composite | G2 | 3.5995 2 |
G3 | 3.5995 2 |
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G3B3 | 2.0105 2 |
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G4 | 1.9865 2 |
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CBS-Q | 3.5993 2 |
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 | 3.9053 2 |
3.8093 2 |
4.1471 2 |
3.9818 2 |
3.8304 2 |
3.7496 2 |
1.9856 2 |
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ROHF | 1.9840 2 |
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density functional | BLYP | 2.0134 2 |
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B1B95 | 1.9891 2 |
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B3LYP | 2.0893 2 |
2.0223 2 |
2.0731 2 |
2.0194 2 |
2.0249 2 |
2.0636 2 |
1.9926 2 |
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B3LYPultrafine | 1.9926 2 |
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B3PW91 | 1.9853 2 |
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mPW1PW91 | 1.9803 2 |
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M06-2X | 1.9899 2 |
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PBEPBE | 2.0046 2 |
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PBEPBEultrafine | 2.0046 2 |
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PBE1PBE | 1.9819 2 |
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HSEh1PBE | 1.9832 2 |
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TPSSh | 1.9859 2 |
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wB97X-D | 2.0920 2 |
2.0151 2 |
2.0729 2 |
2.0115 2 |
2.0268 2 |
2.0624 2 |
1.9804 2 |
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B97D3 | 2.0375 2 |
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Moller Plesset perturbation | MP2 | 3.5524 2 |
2.0171 2 |
2.0562 2 |
2.0061 2 |
2.0230 2 |
2.0448 2 |
1.9800 2 |
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MP2=FULL | 1.9764 2 |
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ROMP2 | 2.0471 1 |
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MP3 | 1.9855 2 |
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MP3=FULL | 1.9821 2 |
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MP4 | 1.9931 2 |
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MP4=FULL | 1.9898 2 |
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B2PLYP | 1.9773 2 |
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B2PLYP=FULL | 1.9763 2 |
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B2PLYP=FULLultrafine | 1.9762 2 |
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Configuration interaction | CID | 1.9839 2 |
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CISD | 1.9921 2 |
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Quadratic configuration interaction | QCISD | 1.9998 2 |
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QCISD(T) | 2.0841 1 |
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QCISD(T)=FULL | 2.0814 1 |
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Coupled Cluster | CCD | 1.9899 2 |
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CCSD | 1.9992 2 |
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CCSD=FULL | 1.9936 2 |
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CCSD(T) | 2.0816 1 |
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CCSD(T)=FULL | 1.9952 2 |