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 | 1.3506 48 |
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PM3 | 1.3423 49 |
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PM6 | 1.3192 68 |
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composite | G2 | 1.3907 52 |
G3 | 1.3970 50 |
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G3B3 | 1.4029 70 |
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G3MP2 | 1.3302 10 |
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G4 | 1.4302 67 |
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CBS-Q | 1.3970 50 |
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molecular mechanics | DREIDING | 1.3599 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 | 1.4183 68 |
1.3959 68 |
1.4088 68 |
1.3701 68 |
1.3954 68 |
1.3925 68 |
1.3731 71 |
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ROHF | 1.3373 6 |
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density functional | LSDA | 1.3698 5 |
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BLYP | 1.3971 29 |
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B1B95 | 1.3891 25 |
1.3610 25 |
1.3905 2 |
1.3576 2 |
1.3774 2 |
1.3677 2 |
1.3830 29 |
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B3LYP | 1.4196 68 |
1.3926 68 |
1.4191 68 |
1.3882 68 |
1.4061 68 |
1.4026 68 |
1.3860 71 |
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B3LYPultrafine | 1.3870 29 |
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B3PW91 | 1.3879 29 |
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mPW1PW91 | 1.3858 29 |
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M06-2X | 1.3813 29 |
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PBEPBE | 1.3964 71 |
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PBEPBEultrafine | 1.3991 29 |
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PBE1PBE | 1.3877 29 |
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HSEh1PBE | 1.3875 29 |
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TPSSh | 1.3867 29 |
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wB97X-D | 1.4130 40 |
1.3905 40 |
1.4169 40 |
1.3907 40 |
1.4005 40 |
1.3970 40 |
1.3836 29 |
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B97D3 | 1.3918 29 |
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Moller Plesset perturbation | MP2 | 1.4364 68 |
1.4046 68 |
1.4183 68 |
1.3821 68 |
1.4051 68 |
1.4030 68 |
1.3781 71 |
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MP2=FULL | 1.3751 29 |
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ROMP2 | 1.3462 2 |
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MP3 | 1.3860 25 |
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MP3=FULL | 1.3836 25 |
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MP4 | 1.4067 18 |
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MP4=FULL | 1.4007 19 |
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B2PLYP | 1.3821 29 |
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B2PLYP=FULL | 1.3813 29 |
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B2PLYP=FULLultrafine | 1.3813 29 |
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Configuration interaction | CID | 1.3792 26 |
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CISD | 1.3817 25 |
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Quadratic configuration interaction | QCISD | 1.3862 26 |
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QCISD(T) | 1.4039 19 |
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QCISD(T)=FULL | 1.4135 16 |
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QCISD(TQ) | 1.3624 3 |
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QCISD(TQ)=FULL | 1.3602 3 |
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Coupled Cluster | CCD | 1.3853 26 |
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CCSD | 1.3860 26 |
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CCSD=FULL | 1.3834 26 |
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CCSD(T) | 1.4038 19 |
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CCSD(T)=FULL | 1.3433 12 |