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 | 1.6287 61 |
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PM3 | 1.5673 62 |
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PM6 | 1.5647 68 |
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composite | G2 | 1.5880 64 |
G3 | 1.5880 64 |
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G3B3 | 1.6267 65 |
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G3MP2 | 1.5734 15 |
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G4 | 1.5782 56 |
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CBS-Q | 1.5915 64 |
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 | 1.9934 69 |
1.5918 66 |
1.7913 63 |
1.5918 66 |
1.7668 64 |
1.7621 64 |
1.5823 66 |
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ROHF | 1.5220 2 |
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density functional | LSDA | 1.6531 1 |
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BLYP | 1.6299 16 |
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B1B95 | 1.7658 14 |
1.6170 14 |
1.5786 16 |
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B3LYP | 1.7971 64 |
1.6476 66 |
1.7936 64 |
1.6486 66 |
1.7771 63 |
1.7773 66 |
1.6203 66 |
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B3LYPultrafine | 1.5975 16 |
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B3PW91 | 1.5892 16 |
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mPW1PW91 | 1.5829 16 |
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M06-2X | 1.5773 16 |
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PBEPBE | 1.6323 66 |
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PBEPBEultrafine | 1.6151 16 |
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PBE1PBE | 1.5825 16 |
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HSEh1PBE | 1.5844 16 |
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TPSSh | 1.5965 16 |
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wB97X-D | 1.7628 35 |
1.6048 35 |
1.7583 35 |
1.6044 35 |
1.7410 35 |
1.7328 35 |
1.5821 16 |
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B97D3 | 1.6116 16 |
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Moller Plesset perturbation | MP2 | 1.8228 63 |
1.6446 66 |
1.8185 66 |
1.6445 66 |
1.7937 66 |
1.7940 66 |
1.6105 66 |
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MP2=FULL | 1.5828 16 |
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ROMP2 | 1.5527 2 |
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MP3 | 1.5739 14 |
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MP3=FULL | 1.5721 14 |
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MP4 | 1.5935 13 |
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MP4=FULL | 1.5933 14 |
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B2PLYP | 1.5918 16 |
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B2PLYP=FULL | 1.5913 16 |
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B2PLYP=FULLultrafine | 1.5913 16 |
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Configuration interaction | CID | 1.5567 16 |
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CISD | 1.5577 16 |
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Quadratic configuration interaction | QCISD | 1.5774 16 |
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QCISD(T) | 1.5851 16 |
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QCISD(T)=FULL | 1.5831 16 |
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QCISD(TQ) | 1.6479 1 |
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Coupled Cluster | CCD | 1.5719 16 |
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CCSD | 1.5750 16 |
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CCSD=FULL | 1.5729 16 |
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CCSD(T) | 1.5837 16 |
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CCSD(T)=FULL | 1.5817 16 |