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 | 1.9594 9 |
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PM3 | 1.7623 5 |
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PM6 | 1.9327 10 |
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composite | G2 | 1.7732 8 |
G3 | 1.7732 8 |
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G3B3 | 1.7788 8 |
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G3MP2 | 1.6336 2 |
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G4 | 1.7629 12 |
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CBS-Q | 1.7813 8 |
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 | 1.8382 11 |
1.7892 11 |
1.7040 11 |
1.6889 11 |
1.7640 11 |
1.7554 11 |
1.7155 16 |
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ROHF | 1.7308 2 |
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density functional | LSDA | 1.5616 1 |
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BLYP | 1.7068 3 |
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B1B95 | 1.6497 2 |
1.7156 2 |
1.5756 1 |
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B3LYP | 1.8420 11 |
1.8066 11 |
1.7312 11 |
1.7191 11 |
1.7738 11 |
1.7722 11 |
1.7244 16 |
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B3LYPultrafine | 1.6903 3 |
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B3PW91 | 1.6917 3 |
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mPW1PW91 | 1.6865 3 |
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M06-2X | 1.6833 3 |
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PBEPBE | 1.7499 16 |
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PBEPBEultrafine | 1.7018 3 |
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PBE1PBE | 1.6849 3 |
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HSEh1PBE | 1.6859 3 |
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TPSSh | 1.6903 3 |
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wB97X-D | 1.7546 5 |
1.7217 5 |
1.6506 5 |
1.6401 5 |
1.7181 5 |
1.7145 5 |
1.7048 3 |
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B97D3 | 1.7175 3 |
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Moller Plesset perturbation | MP2 | 1.8815 11 |
1.8322 11 |
1.7509 11 |
1.7302 11 |
1.8087 11 |
1.8017 11 |
1.7385 16 |
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MP2=FULL | 1.7012 3 |
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ROMP2 | 1.7740 2 |
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MP3 | 1.5841 1 |
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MP3=FULL | 1.5760 1 |
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MP4 | 1.5916 1 |
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MP4=FULL | 1.5830 1 |
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B2PLYP | 1.6953 3 |
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B2PLYP=FULL | 1.6923 3 |
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B2PLYP=FULLultrafine | 1.6924 3 |
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Configuration interaction | CID | 1.6934 3 |
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CISD | 1.6944 3 |
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Quadratic configuration interaction | QCISD | 1.7034 3 |
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QCISD(T) | 1.7066 3 |
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QCISD(T)=FULL | 1.6968 3 |
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QCISD(TQ) | 1.5884 1 |
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QCISD(TQ)=FULL | 1.5801 1 |
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Coupled Cluster | CCD | 1.6992 3 |
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CCSD | 1.7020 3 |
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CCSD=FULL | 1.6927 3 |
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CCSD(T) | 1.7061 3 |
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CCSD(T)=FULL | 1.6963 3 |