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 | 1.6465 11 |
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PM3 | 1.4377 10 |
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PM6 | 1.4358 9 |
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composite | G2 | 1.4184 8 |
G3 | 1.4079 11 |
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G3B3 | 1.4170 12 |
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G3MP2 | 1.4029 1 |
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G4 | 1.4047 13 |
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CBS-Q | 1.4121 11 |
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 | 1.4306 8 |
1.4142 12 |
1.4101 8 |
1.4045 12 |
1.4336 10 |
1.4311 8 |
1.3976 11 |
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ROHF | 1.3977 1 |
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density functional | LSDA | 1.4185 4 |
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BLYP | 1.4328 5 |
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B1B95 | 1.3843 2 |
1.3782 2 |
1.4204 5 |
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B3LYP | 1.4434 8 |
1.4294 12 |
1.4256 8 |
1.4200 12 |
1.4460 8 |
1.4380 8 |
1.4088 11 |
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B3LYPultrafine | 1.4219 5 |
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B3PW91 | 1.4232 5 |
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mPW1PW91 | 1.4209 5 |
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M06-2X | 1.4188 5 |
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PBEPBE | 1.4183 11 |
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PBEPBEultrafine | 1.4324 5 |
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PBE1PBE | 1.4210 5 |
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HSEh1PBE | 1.4209 5 |
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TPSSh | 1.4276 5 |
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wB97X-D | 1.4515 5 |
1.4362 9 |
1.4498 4 |
1.4282 9 |
1.4724 4 |
1.4714 4 |
1.4250 5 |
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B97D3 | 1.4372 5 |
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Moller Plesset perturbation | MP2 | 1.4605 8 |
1.4387 12 |
1.4316 12 |
1.4292 12 |
1.4559 12 |
1.4477 12 |
1.4205 11 |
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MP2=FULL | 1.4318 5 |
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ROMP2 | 1.4327 3 |
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MP3 | 1.4262 5 |
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MP3=FULL | 1.4227 5 |
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MP4 | 1.4359 5 |
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MP4=FULL | 1.4325 5 |
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B2PLYP | 1.4257 5 |
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B2PLYP=FULL | 1.4247 5 |
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B2PLYP=FULLultrafine | 1.4247 5 |
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Configuration interaction | CID | 1.4222 5 |
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CISD | 1.4230 5 |
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Quadratic configuration interaction | QCISD | 1.4306 5 |
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QCISD(T) | 1.4336 5 |
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QCISD(T)=FULL | 1.4302 5 |
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QCISD(TQ) | 1.4378 2 |
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QCISD(TQ)=FULL | 1.4330 2 |
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Coupled Cluster | CCD | 1.4284 5 |
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CCSD | 1.4296 5 |
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CCSD=FULL | 1.4268 5 |
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CCSD(T) | 1.4332 5 |
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CCSD(T)=FULL | 1.4298 5 |