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 | 2.0606 1 |
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PM3 | 1.9963 3 |
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PM6 | 2.5301 3 |
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composite | G2 | 2.0715 1 |
G3 | 2.0715 1 |
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G3B3 | 2.0604 1 |
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G3MP2 | 2.0715 1 |
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G4 | 2.2319 3 |
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CBS-Q | 2.0715 1 |
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 | 2.1635 1 |
2.1062 1 |
2.0612 1 |
2.0260 1 |
2.1032 1 |
2.1078 1 |
2.1159 3 |
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density functional | BLYP | 2.0280 1 |
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B1B95 | 2.1585 1 |
2.1049 1 |
2.0188 1 |
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B3LYP | 2.1610 1 |
2.1078 1 |
2.0683 1 |
2.0342 1 |
2.0867 1 |
2.0906 1 |
2.1030 3 |
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B3LYPultrafine | 2.0194 1 |
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B3PW91 | 2.0227 1 |
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mPW1PW91 | 2.0187 1 |
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M06-2X | 2.0193 1 |
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PBEPBE | 2.1046 3 |
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PBEPBEultrafine | 2.0228 1 |
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PBE1PBE | 2.0163 1 |
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HSEh1PBE | 2.0177 1 |
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TPSSh | 2.0219 1 |
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wB97X-D | 2.1615 1 |
2.1075 1 |
2.0662 1 |
2.0325 1 |
2.1137 1 |
2.1165 1 |
2.0402 1 |
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B97D3 | 2.0443 1 |
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Moller Plesset perturbation | MP2 | 2.1748 1 |
2.1078 1 |
2.0751 1 |
2.0185 1 |
2.1058 1 |
2.1153 1 |
2.1162 3 |
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MP2=FULL | 2.0296 1 |
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MP3 | 2.0361 1 |
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MP3=FULL | 2.0277 1 |
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MP4 | 2.0377 1 |
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MP4=FULL | 2.0293 1 |
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B2PLYP | 2.0230 1 |
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B2PLYP=FULL | 2.0202 1 |
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B2PLYP=FULLultrafine | 2.0202 1 |
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Configuration interaction | CID | 2.0345 1 |
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CISD | 2.0349 1 |
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Quadratic configuration interaction | QCISD | 2.0366 1 |
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QCISD(T) | 2.0377 1 |
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QCISD(T)=FULL | 2.0293 1 |
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Coupled Cluster | CCD | 2.0360 1 |
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CCSD | 2.0365 1 |
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CCSD=FULL | 2.0283 1 |
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CCSD(T) | 2.0376 1 |
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CCSD(T)=FULL | 2.0292 1 |