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 | 2.6287 5 |
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PM6 | 1.6782 5 |
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composite | G2 | 2.5266 1 |
G3 | 2.5266 1 |
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G3B3 | 2.4387 5 |
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G4 | 2.4210 5 |
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CBS-Q | 2.5266 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 | 2.4913 5 |
2.4649 5 |
2.4588 5 |
2.4434 5 |
2.4903 5 |
2.4503 5 |
2.4378 5 |
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density functional | BLYP | 2.4330 4 |
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B1B95 | 2.4053 4 |
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B3LYP | 2.4967 5 |
2.4796 5 |
2.4728 5 |
2.4610 5 |
2.5118 5 |
2.4475 5 |
2.4285 5 |
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B3LYPultrafine | 2.4132 4 |
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B3PW91 | 2.4127 4 |
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mPW1PW91 | 2.4078 4 |
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M06-2X | 2.3946 4 |
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PBEPBE | 2.4357 5 |
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PBEPBEultrafine | 2.4214 4 |
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PBE1PBE | 2.4049 4 |
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HSEh1PBE | 2.4072 4 |
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TPSSh | 2.4180 4 |
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wB97X-D | 2.4566 4 |
2.4487 4 |
2.4338 4 |
2.4347 4 |
2.4705 4 |
2.4136 4 |
2.4150 4 |
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B97D3 | 2.4536 4 |
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Moller Plesset perturbation | MP2 | 2.5151 5 |
2.4785 5 |
2.4893 5 |
2.4488 5 |
2.5236 5 |
2.4926 5 |
2.4518 5 |
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MP2=FULL | 2.4055 4 |
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MP3 | 2.4287 4 |
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MP3=FULL | 2.4003 4 |
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MP4 | 2.4400 4 |
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MP4=FULL | 2.4095 4 |
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B2PLYP | 2.4201 4 |
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B2PLYP=FULL | 2.4095 4 |
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B2PLYP=FULLultrafine | 2.4095 4 |
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Configuration interaction | CID | 2.4246 4 |
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CISD | 2.4257 4 |
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Quadratic configuration interaction | QCISD | 2.4320 4 |
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QCISD(T) | 2.4382 4 |
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QCISD(T)=FULL | 2.4088 4 |
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Coupled Cluster | CCD | 2.4287 4 |
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CCSD | 2.4307 4 |
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CCSD=FULL | 2.4027 4 |
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CCSD(T) | 2.4372 4 |
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CCSD(T)=FULL | 2.4078 4 |