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 | 1.5037 3 |
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PM3 | 1.5579 3 |
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PM6 | 1.8437 3 |
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composite | G2 | 1.7978 3 |
G3 | 1.7978 3 |
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G3B3 | 1.7927 3 |
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G4 | 1.7864 3 |
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CBS-Q | 1.7978 3 |
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 | 1.9015 3 |
1.8431 3 |
1.8856 3 |
1.8165 3 |
1.8722 3 |
1.8718 3 |
1.8123 2 |
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density functional | BLYP | 1.9422 1 |
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B1B95 | 1.9122 1 |
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B3LYP | 1.8885 3 |
1.8439 3 |
1.8770 3 |
1.8233 3 |
1.8529 3 |
1.8451 3 |
1.7971 2 |
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B3LYPultrafine | 1.9335 1 |
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B3PW91 | 1.9170 1 |
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mPW1PW91 | 1.9146 1 |
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M06-2X | 1.9328 1 |
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PBEPBE | 1.7926 2 |
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PBEPBEultrafine | 1.9133 1 |
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PBE1PBE | 1.9114 1 |
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HSEh1PBE | 1.9127 1 |
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TPSSh | 1.9314 1 |
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wB97X-D | 1.8729 3 |
1.8332 3 |
1.8596 3 |
1.8109 3 |
1.8419 3 |
1.8319 3 |
1.9272 1 |
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B97D3 | 1.9339 1 |
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Moller Plesset perturbation | MP2 | 1.8949 3 |
1.8378 3 |
1.8764 3 |
1.8132 3 |
1.8646 3 |
1.8615 3 |
1.8103 2 |
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MP2=FULL | 1.9206 1 |
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MP3 | 1.9374 1 |
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MP3=FULL | 1.9338 1 |
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MP4=FULL | 1.9318 1 |
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B2PLYP | 1.9318 1 |
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B2PLYP=FULL | 1.9302 1 |
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B2PLYP=FULLultrafine | 1.9303 1 |
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Configuration interaction | CID | 1.9412 1 |
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CISD | 1.9408 1 |
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Quadratic configuration interaction | QCISD | 1.9407 1 |
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QCISD(T) | 1.9382 1 |
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QCISD(T)=FULL | 1.9323 1 |
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QCISD(TQ) | 1.9392 1 |
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Coupled Cluster | CCD | 1.9418 1 |
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CCSD | 1.9410 1 |
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CCSD=FULL | 1.9363 1 |
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CCSD(T) | 1.9383 1 |
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CCSD(T)=FULL | 1.9323 1 |