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 | 1.8419 4 |
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PM3 | 2.0230 4 |
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PM6 | 2.0159 16 |
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composite | G2 | 2.0563 4 |
G3 | 2.0563 4 |
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G3B3 | 2.0835 16 |
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G4 | 2.0624 16 |
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CBS-Q | 2.0562 4 |
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molecular mechanics | DREIDING | 1.8770 5 |
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 | 2.2120 16 |
2.0706 16 |
2.2119 16 |
2.0703 16 |
2.2162 16 |
2.2205 16 |
2.0231 16 |
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density functional | BLYP | 2.1241 1 |
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B1B95 | 2.2415 11 |
2.0894 12 |
2.0594 1 |
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B3LYP | 2.2572 16 |
2.1063 16 |
2.2543 16 |
2.1047 16 |
2.2590 16 |
2.2570 16 |
2.0390 16 |
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B3LYPultrafine | 2.0902 1 |
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B3PW91 | 2.0724 1 |
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mPW1PW91 | 2.0658 1 |
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M06-2X | 2.0657 1 |
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PBEPBE | 2.0396 16 |
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PBEPBEultrafine | 2.0933 1 |
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PBE1PBE | 2.0644 1 |
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HSEh1PBE | 2.0664 1 |
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TPSSh | 2.0776 1 |
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wB97X-D | 2.2502 1 |
2.1088 1 |
2.2514 1 |
2.1076 1 |
2.2674 1 |
2.2650 1 |
2.0635 1 |
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B97D3 | 2.1027 1 |
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Moller Plesset perturbation | MP2 | 2.2678 16 |
2.0793 16 |
2.2669 16 |
2.0780 16 |
2.2640 16 |
2.2685 16 |
2.0225 16 |
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MP2=FULL | 2.0609 1 |
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MP3 | 2.0597 1 |
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MP3=FULL | 2.0577 1 |
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B2PLYP | 2.0789 1 |
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B2PLYP=FULL | 2.0780 1 |
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B2PLYP=FULLultrafine | 2.0780 1 |
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Configuration interaction | CID | 2.0514 1 |
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CISD | 2.0524 1 |
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Quadratic configuration interaction | QCISD | 2.0653 1 |
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Coupled Cluster | CCD | 2.0601 1 |
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CCSD | 2.0632 1 |
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CCSD=FULL | 2.0592 1 |