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 | 1.5680 22 |
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PM3 | 1.6945 13 |
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PM6 | 1.6233 17 |
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composite | G2 | 1.7205 24 |
G3 | 1.7619 54 |
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G3B3 | 1.7039 25 |
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G3MP2 | 1.5913 4 |
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G4 | 1.6911 26 |
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CBS-Q | 1.7669 53 |
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 | 1.7632 25 |
1.7484 25 |
1.7504 25 |
1.7319 25 |
1.7486 25 |
1.7480 25 |
1.6482 29 |
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ROHF | 1.6281 2 |
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density functional | LSDA | 1.6526 10 |
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BLYP | 1.6624 12 |
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B1B95 | 1.7023 4 |
1.7087 4 |
1.6462 12 |
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B3LYP | 1.7586 24 |
1.7425 25 |
1.7366 25 |
1.7200 25 |
1.7277 25 |
1.7279 25 |
1.6442 29 |
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B3LYPultrafine | 1.6542 12 |
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B3PW91 | 1.6513 12 |
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mPW1PW91 | 1.6498 12 |
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M06-2X | 1.6489 12 |
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PBEPBE | 1.6459 29 |
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PBEPBEultrafine | 1.6561 12 |
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PBE1PBE | 1.6493 12 |
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HSEh1PBE | 1.6493 12 |
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TPSSh | 1.6578 12 |
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wB97X-D | 1.6948 13 |
1.6805 13 |
1.6697 13 |
1.6531 13 |
1.6686 13 |
1.6682 13 |
1.6529 12 |
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B97D3 | 1.6628 11 |
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Moller Plesset perturbation | MP2 | 1.7688 25 |
1.7320 25 |
1.7457 25 |
1.7014 25 |
1.7495 25 |
1.7484 25 |
1.6378 29 |
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MP2=FULL | 1.6487 12 |
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ROMP2 | 1.5396 2 |
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MP3 | 1.6585 12 |
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MP3=FULL | 1.5778 3 |
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MP4 | 1.5832 3 |
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MP4=FULL | 1.5786 3 |
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B2PLYP | 1.6550 12 |
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B2PLYP=FULL | 1.6534 12 |
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B2PLYP=FULLultrafine | 1.6535 12 |
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Configuration interaction | CID | 1.6246 3 |
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CISD | 1.6239 3 |
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Quadratic configuration interaction | QCISD | 1.6692 12 |
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QCISD(T) | 1.6227 3 |
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QCISD(T)=FULL | 1.6168 3 |
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QCISD(TQ) | 1.5832 2 |
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QCISD(TQ)=FULL | 1.5112 1 |
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Coupled Cluster | CCD | 1.6689 12 |
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CCSD | 1.6691 12 |
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CCSD=FULL | 1.6179 3 |
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CCSD(T) | 1.6227 3 |
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CCSD(T)=FULL | 1.6170 3 |