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 | 1.3647 7 |
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PM3 | 1.4898 6 |
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PM6 | 1.4572 12 |
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composite | G2 | 1.3610 8 |
G3 | 1.3610 8 |
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G3B3 | 1.4322 12 |
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G3MP2 | 1.3560 3 |
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G4 | 1.3967 13 |
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CBS-Q | 1.5263 9 |
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 | 1.8698 12 |
1.3704 12 |
1.8696 12 |
1.3698 12 |
1.8534 12 |
1.8550 12 |
1.3444 14 |
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ROHF | 1.3321 1 |
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density functional | BLYP | 1.5092 2 |
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B1B95 | 1.4424 5 |
1.4214 6 |
1.4178 2 |
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B3LYP | 1.4910 12 |
1.4459 12 |
1.4928 12 |
1.4462 12 |
1.4983 12 |
1.4987 12 |
1.4081 14 |
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B3LYPultrafine | 1.4457 2 |
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B3PW91 | 1.4303 2 |
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mPW1PW91 | 1.4180 2 |
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M06-2X | 1.3943 2 |
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PBEPBE | 1.4245 14 |
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PBEPBEultrafine | 1.4845 2 |
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PBE1PBE | 1.4164 2 |
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HSEh1PBE | 1.4203 2 |
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TPSSh | 1.4552 2 |
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wB97X-D | 1.4557 5 |
1.4033 5 |
1.4573 5 |
1.4041 5 |
1.4623 5 |
1.4628 5 |
1.4125 2 |
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B97D3 | 1.4846 2 |
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Moller Plesset perturbation | MP2 | 1.5357 12 |
1.4679 12 |
1.5353 12 |
1.4692 12 |
1.5287 12 |
1.5428 12 |
1.4035 14 |
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MP2=FULL | 1.4375 2 |
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ROMP2 | 1.4556 1 |
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B2PLYP | 1.4537 2 |
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B2PLYP=FULL | 1.4530 2 |
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B2PLYP=FULLultrafine | 1.4530 2 |
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Configuration interaction | CID | 1.3833 2 |
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CISD | 1.3883 2 |
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Quadratic configuration interaction | QCISD | 1.4431 2 |
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QCISD(T) | 1.5066 2 |
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QCISD(T)=FULL | 1.5036 2 |
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Coupled Cluster | CCD | 1.4126 2 |
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CCSD | 1.4323 2 |
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CCSD=FULL | 1.4296 2 |
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CCSD(T) | 1.4899 2 |
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CCSD(T)=FULL | 1.4858 2 |