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 | 2.1216 1 |
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PM3 | 2.3716 1 |
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PM6 | 2.3584 1 |
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composite | G2 | 2.3420 1 |
G3 | 2.3670 1 |
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G3B3 | 2.3675 1 |
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G4 | 2.3562 1 |
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CBS-Q | 2.3444 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 | 2.4201 1 |
2.4199 1 |
2.4195 1 |
2.4172 1 |
2.3573 1 |
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density functional | BLYP | 2.3722 1 |
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B1B95 | 2.3453 1 |
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B3LYP | 2.4324 1 |
2.4326 1 |
2.4296 1 |
2.4223 1 |
2.3553 1 |
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B3LYPultrafine | 2.3553 1 |
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B3PW91 | 2.3512 1 |
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mPW1PW91 | 2.3474 1 |
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M06-2X | 2.3427 1 |
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PBEPBE | 2.3614 1 |
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PBEPBEultrafine | 2.3614 1 |
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PBE1PBE | 2.3465 1 |
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HSEh1PBE | 2.3489 1 |
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TPSSh | 2.3550 1 |
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wB97X-D | 2.4203 1 |
2.4206 1 |
2.4189 1 |
2.4137 1 |
2.3493 1 |
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B97D3 | 2.3752 1 |
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Moller Plesset perturbation | MP2 | 2.4367 1 |
2.4353 1 |
2.4241 1 |
2.4281 1 |
2.3550 1 |
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MP2=FULL | 2.3431 1 |
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MP3 | 2.3547 1 |
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MP4 | 2.3565 1 |
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MP4=FULL | 2.3462 1 |
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B2PLYP | 2.3521 1 |
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B2PLYP=FULL | 2.3486 1 |
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B2PLYP=FULLultrafine | 2.3486 1 |
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Configuration interaction | CID | 2.3494 1 |
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CISD | 2.3497 1 |
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Quadratic configuration interaction | QCISD | 2.3552 1 |
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QCISD(T) | 2.3564 1 |
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QCISD(T)=FULL | 2.3463 1 |
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Coupled Cluster | CCD | 2.3543 1 |
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CCSD | 2.3550 1 |
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CCSD=FULL | 2.3456 1 |
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CCSD(T) | 2.3565 1 |
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CCSD(T)=FULL | 2.3461 1 |