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 | PM3 | 1.7800 1 |
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PM6 | 1.6211 1 |
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composite | G2 | 1.8021 1 |
G3 | 1.7918 1 |
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G3B3 | 1.7229 1 |
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G4 | 1.7138 1 |
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CBS-Q | 1.8066 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 | 1.8104 1 |
1.8110 1 |
1.7867 1 |
1.8509 1 |
1.7832 1 |
1.7894 1 |
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ROHF | 1.7979 1 |
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density functional | LSDA | 1.6757 1 |
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BLYP | 1.7286 1 |
1.7287 1 |
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B1B95 | 1.7066 1 |
1.7070 1 |
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B3LYP | 1.7515 1 |
1.7522 1 |
1.7081 1 |
1.7615 1 |
1.7206 1 |
1.7210 1 |
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B3LYPultrafine | 1.7206 1 |
1.7210 1 |
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B3PW91 | 1.7059 1 |
1.7064 1 |
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mPW1PW91 | 1.7051 1 |
1.7058 1 |
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M06-2X | 1.7103 1 |
1.7122 1 |
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PBEPBE | 1.7097 1 |
1.7107 1 |
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PBEPBEultrafine | 1.7097 1 |
1.7107 1 |
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PBE1PBE | 1.7034 1 |
1.7051 1 |
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HSEh1PBE | 1.7079 1 |
1.7089 1 |
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TPSSh | 1.7037 1 |
1.7044 1 |
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wB97X-D | 1.7452 1 |
1.7458 1 |
1.7100 1 |
1.7700 1 |
1.7162 1 |
1.7165 1 |
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B97D3 | 1.7167 1 |
1.7153 1 |
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Moller Plesset perturbation | MP2 | 1.7498 1 |
1.7479 1 |
1.7613 1 |
1.8208 1 |
1.6986 1 |
1.6990 1 |
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MP2=FULL | 1.6921 1 |
1.6991 1 |
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ROMP2 | 1.7193 1 |
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MP3 | 1.7338 1 |
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MP3=FULL | 1.7292 1 |
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MP4 | 1.7027 1 |
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MP4=FULL | 1.6966 1 |
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B2PLYP | 1.6962 1 |
1.6952 1 |
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B2PLYP=FULL | 1.6948 1 |
1.6954 1 |
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B2PLYP=FULLultrafine | 1.6948 1 |
1.6954 1 |
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Configuration interaction | CID | 1.7365 1 |
1.7410 1 |
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CISD | 1.7258 1 |
1.7314 1 |
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Quadratic configuration interaction | QCISD | 1.7074 1 |
1.7099 1 |
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QCISD(T) | 1.7017 1 |
1.7043 1 |
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QCISD(T)=FULL | 1.6983 1 |
1.7064 1 |
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Coupled Cluster | CCD | 1.7332 1 |
1.7372 1 |
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CCSD | 1.7075 1 |
1.7096 1 |
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CCSD=FULL | 1.7035 1 |
1.7111 1 |
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CCSD(T) | 1.7034 1 |
1.7062 1 |
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CCSD(T)=FULL | 1.6999 1 |
1.7081 1 |