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 | 1.6793 8 |
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PM6 | 1.8130 13 |
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composite | G2 | 1.6651 5 |
G3 | 1.6678 5 |
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G3B3 | 1.7145 13 |
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G3MP2 | 1.7301 1 |
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G4 | 1.7005 13 |
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CBS-Q | 1.6878 5 |
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 | 1.7403 13 |
1.7405 13 |
1.7323 13 |
1.7266 13 |
1.7497 14 |
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density functional | LSDA | 1.6440 3 |
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BLYP | 1.6775 3 |
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B1B95 | 1.6395 3 |
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B3LYP | 1.7839 13 |
1.7846 13 |
1.7740 13 |
1.7676 13 |
1.7708 14 |
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B3LYPultrafine | 1.6526 3 |
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B3PW91 | 1.6463 3 |
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mPW1PW91 | 1.6414 3 |
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M06-2X | 1.6383 3 |
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PBEPBE | 1.7799 14 |
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PBEPBEultrafine | 1.6678 3 |
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PBE1PBE | 1.6417 3 |
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HSEh1PBE | 1.6431 3 |
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TPSSh | 1.6512 3 |
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wB97X-D | 1.7308 3 |
1.7315 3 |
1.7233 3 |
1.7170 3 |
1.6422 3 |
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B97D3 | 1.6606 3 |
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Moller Plesset perturbation | MP2 | 1.7948 13 |
1.7944 13 |
1.7818 13 |
1.7766 13 |
1.7626 14 |
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MP2=FULL | 1.6390 3 |
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MP3 | 1.6281 3 |
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MP3=FULL | 1.6278 3 |
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B2PLYP | 1.6464 3 |
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B2PLYP=FULL | 1.6464 3 |
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B2PLYP=FULLultrafine | 1.6464 3 |
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Configuration interaction | CID | 1.6185 3 |
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CISD | 1.6191 3 |
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Quadratic configuration interaction | QCISD | 1.6342 3 |
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Coupled Cluster | CCD | 1.6299 3 |
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CCSD | 1.6324 3 |
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CCSD=FULL | 1.6321 3 |