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 | 1.7600 4 |
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PM3 | 1.8676 4 |
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PM6 | 1.7899 4 |
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composite | G2 | 1.9398 4 |
G3 | 1.9398 4 |
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G3B3 | 1.9593 4 |
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G3MP2 | 1.9603 1 |
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G4 | 1.9432 4 |
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CBS-Q | 1.9398 4 |
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 | 2.0999 4 |
1.9629 4 |
2.0974 4 |
1.9579 4 |
2.1200 4 |
2.1057 4 |
1.9200 4 |
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ROHF | 1.8714 1 |
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density functional | BLYP | 1.9262 1 |
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B1B95 | 1.9388 1 |
1.8877 1 |
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B3LYP | 2.0939 4 |
1.9803 4 |
2.0908 4 |
1.9777 4 |
2.0978 4 |
2.0762 4 |
1.9305 4 |
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B3LYPultrafine | 1.9030 1 |
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B3PW91 | 1.8958 1 |
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mPW1PW91 | 1.8913 1 |
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M06-2X | 1.8861 1 |
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PBEPBE | 1.9378 4 |
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PBEPBEultrafine | 1.9148 1 |
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PBE1PBE | 1.8917 1 |
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HSEh1PBE | 1.8926 1 |
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TPSSh | 1.9007 1 |
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wB97X-D | 2.0297 1 |
1.9273 1 |
2.0269 1 |
1.9238 1 |
2.0291 1 |
2.0065 1 |
1.8863 1 |
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B97D3 | 1.9122 1 |
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Moller Plesset perturbation | MP2 | 2.1305 4 |
1.9545 4 |
2.1242 4 |
1.9484 4 |
2.1288 4 |
2.1111 4 |
1.9359 4 |
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MP2=FULL | 1.9302 1 |
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ROMP2 | 1.9013 1 |
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MP3=FULL | 1.8315 1 |
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MP4 | 1.9355 1 |
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MP4=FULL | 1.9345 1 |
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B2PLYP | 1.9055 1 |
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B2PLYP=FULL | 1.9044 1 |
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B2PLYP=FULLultrafine | 1.9044 1 |
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Configuration interaction | CID | 1.8358 1 |
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CISD | 1.8456 1 |
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Quadratic configuration interaction | QCISD | 1.8931 1 |
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QCISD(T) | 1.9152 1 |
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QCISD(T)=FULL | 1.9124 1 |
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Coupled Cluster | CCD | 1.8337 1 |
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CCSD | 1.9121 1 |
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CCSD=FULL | 1.9119 1 |
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CCSD(T) | 1.9175 1 |
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CCSD(T)=FULL | 1.9160 1 |