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 | 1.8397 6 |
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PM3 | 1.7769 8 |
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PM6 | 1.7809 9 |
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composite | G2 | 1.8830 13 |
G3 | 1.9735 11 |
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G3B3 | 1.8543 13 |
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G4 | 1.8350 13 |
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CBS-Q | 1.9282 11 |
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 | 2.3926 12 |
2.3916 12 |
2.4035 12 |
2.2090 12 |
1.6816 2 |
1.7309 13 |
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ROHF | 1.6422 4 |
1.6386 4 |
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density functional | LSDA | 1.6587 4 |
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BLYP | 1.7154 2 |
1.7121 2 |
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B1B95 | 1.9305 1 |
1.6497 4 |
1.6473 4 |
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B3LYP | 1.9054 12 |
1.9036 12 |
1.9097 12 |
1.8987 12 |
1.6708 4 |
1.7860 13 |
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B3LYPultrafine | 1.6708 4 |
1.6678 4 |
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B3PW91 | 1.6757 2 |
1.6727 2 |
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mPW1PW91 | 1.6707 2 |
1.6677 2 |
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M06-2X | 1.6486 4 |
1.6453 4 |
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PBEPBE | 1.6838 4 |
1.7975 13 |
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PBEPBEultrafine | 1.6838 4 |
1.6812 4 |
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PBE1PBE | 1.6515 4 |
1.6493 4 |
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HSEh1PBE | 1.6541 4 |
1.6516 4 |
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TPSSh | 1.6699 4 |
1.6677 4 |
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wB97X-D | 1.8024 4 |
1.8019 4 |
1.8044 4 |
1.7957 4 |
1.6463 4 |
1.6440 4 |
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B97D3 | 1.6831 4 |
1.6795 4 |
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Moller Plesset perturbation | MP2 | 1.8958 12 |
1.8925 12 |
1.9009 12 |
1.8896 12 |
1.6435 2 |
1.7610 13 |
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MP2=FULL | 1.6411 2 |
1.6416 2 |
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ROMP2 | 1.6385 4 |
1.6390 4 |
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MP3 | 1.6387 4 |
1.6177 2 |
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MP3=FULL | 1.6358 4 |
1.6140 2 |
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MP4 | 1.6603 4 |
1.6558 2 |
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MP4=FULL | 1.6623 2 |
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B2PLYP | 1.6681 4 |
1.6659 4 |
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B2PLYP=FULL | 1.6671 4 |
1.6650 4 |
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B2PLYP=FULLultrafine | 1.6671 4 |
1.6650 4 |
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Configuration interaction | CID | 1.6550 2 |
1.6541 2 |
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CISD | 1.6598 2 |
1.6580 2 |
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Quadratic configuration interaction | QCISD | 1.6655 4 |
1.6644 4 |
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QCISD(T) | 1.6928 2 |
1.6918 2 |
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QCISD(T)=FULL | 1.6690 4 |
1.6681 4 |
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Coupled Cluster | CCD | 1.6386 4 |
1.6386 4 |
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CCSD | 1.6779 2 |
1.6772 2 |
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CCSD=FULL | 1.6502 4 |
1.6497 4 |
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CCSD(T) | 1.6858 2 |
1.6853 2 |
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CCSD(T)=FULL | 1.6630 4 |
1.6625 4 |