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 | 1.9767 9 |
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PM3 | 2.0229 9 |
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PM6 | 2.0307 15 |
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composite | G2 | 2.0153 11 |
G3 | 2.0153 11 |
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G3B3 | 2.0888 18 |
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G4 | 2.0529 18 |
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CBS-Q | 2.0151 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 | 2.1853 15 |
2.0301 16 |
2.1889 15 |
2.0304 16 |
2.2821 13 |
2.2653 13 |
2.0099 16 |
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ROHF | 1.8800 1 |
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density functional | BLYP | 1.9838 2 |
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B1B95 | 2.2611 10 |
2.0869 10 |
1.9313 2 |
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B3LYP | 2.2588 16 |
2.0920 16 |
2.2587 16 |
2.0906 16 |
2.2827 15 |
2.2882 16 |
2.0383 16 |
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B3LYPultrafine | 1.9570 2 |
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B3PW91 | 1.9412 2 |
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mPW1PW91 | 1.9355 2 |
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M06-2X | 1.9356 2 |
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PBEPBE | 2.0395 16 |
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PBEPBEultrafine | 1.9576 2 |
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PBE1PBE | 1.9340 2 |
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HSEh1PBE | 1.9354 2 |
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TPSSh | 1.9476 2 |
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wB97X-D | 2.1605 3 |
2.0625 2 |
2.1620 3 |
2.0620 2 |
2.1925 3 |
2.1958 3 |
1.9377 2 |
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B97D3 | 1.9605 2 |
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Moller Plesset perturbation | MP2 | 2.2733 16 |
2.0591 16 |
2.2722 16 |
2.0598 16 |
2.2873 16 |
2.2925 16 |
2.0194 16 |
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MP2=FULL | 1.9306 2 |
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ROMP2 | 1.8650 1 |
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MP3 | 2.0066 1 |
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MP3=FULL | 2.0046 1 |
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MP4=FULL | 2.0107 1 |
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B2PLYP | 1.9486 2 |
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B2PLYP=FULL | 1.9475 2 |
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B2PLYP=FULLultrafine | 1.9475 2 |
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Configuration interaction | CID | 1.9323 2 |
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CISD | 1.9341 2 |
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Quadratic configuration interaction | QCISD | 1.9488 2 |
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QCISD(T) | 1.9546 2 |
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QCISD(T)=FULL | 1.9519 2 |
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Coupled Cluster | CCD | 1.9408 2 |
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CCSD | 1.9456 2 |
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CCSD=FULL | 1.9425 2 |
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CCSD(T) | 1.9525 2 |
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CCSD(T)=FULL | 1.9499 2 |