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 | PM3 | 2.3943 1 |
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PM6 | 2.3539 1 |
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composite | G2 | 2.3660 1 |
G3 | 2.4090 1 |
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G3B3 | 2.4162 1 |
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G4 | 2.4010 1 |
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CBS-Q | 2.3672 1 |
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 | 2.4287 1 |
2.4287 1 |
2.4997 1 |
2.4960 1 |
2.3921 1 |
2.3983 1 |
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density functional | LSDA | 2.3427 1 |
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BLYP | 2.4265 1 |
2.4233 1 |
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B1B95 | 2.3738 1 |
2.3727 1 |
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B3LYP | 2.4384 1 |
2.4384 1 |
2.4937 1 |
2.4907 1 |
2.4012 1 |
2.4001 1 |
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B3LYPultrafine | 2.4012 1 |
2.4001 1 |
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B3PW91 | 2.3821 1 |
2.3806 1 |
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mPW1PW91 | 2.3758 1 |
2.3752 1 |
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M06-2X | 2.3985 1 |
2.3938 1 |
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PBEPBE | 2.3962 1 |
2.3933 1 |
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PBEPBEultrafine | 2.3962 1 |
2.3933 1 |
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PBE1PBE | 2.3746 1 |
2.3743 1 |
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HSEh1PBE | 2.3767 1 |
2.3764 1 |
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TPSSh | 2.3821 1 |
2.3806 1 |
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wB97X-D | 2.4047 1 |
2.4047 1 |
2.4713 1 |
2.4649 1 |
2.3711 1 |
2.3703 1 |
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B97D3 | 2.4158 1 |
2.4109 1 |
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Moller Plesset perturbation | MP2 | 2.3931 1 |
2.3931 1 |
2.5004 1 |
2.5076 1 |
2.3414 1 |
2.3548 1 |
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MP2=FULL | 2.3284 1 |
2.3524 1 |
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MP3 | 2.3521 1 |
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MP3=FULL | 2.3434 1 |
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MP4 | 2.3472 1 |
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MP4=FULL | 2.3342 1 |
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B2PLYP | 2.3765 1 |
2.3816 1 |
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B2PLYP=FULL | 2.3726 1 |
2.3808 1 |
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B2PLYP=FULLultrafine | 2.3726 1 |
2.3808 1 |
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Configuration interaction | CID | 2.3537 1 |
2.3654 1 |
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CISD | 2.3528 1 |
2.3646 1 |
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Quadratic configuration interaction | QCISD | 2.3520 1 |
2.3659 1 |
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QCISD(T) | 2.3508 1 |
2.3652 1 |
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QCISD(T)=FULL | 2.3400 1 |
2.3642 1 |
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Coupled Cluster | CCD | 2.3525 1 |
2.3662 1 |
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CCSD | 2.3521 1 |
2.3658 1 |
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CCSD=FULL | 2.3422 1 |
2.3649 1 |
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CCSD(T) | 2.3505 1 |
2.3647 1 |
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CCSD(T)=FULL | 2.3397 1 |
2.3636 1 |