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 | 1.3904 174 |
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PM3 | 1.3426 185 |
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PM6 | 1.3462 256 |
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composite | G2 | 1.3273 214 |
G3 | 1.3279 212 |
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G3B3 | 1.3488 265 |
|
G3MP2 | 1.3113 37 |
|
G4 | 1.3368 246 |
|
CBS-Q | 1.3247 218 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.3751 263 |
1.3297 242 |
1.3739 263 |
1.3293 242 |
1.3716 263 |
1.3717 263 |
1.3123 11 |
1.3320 291 |
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ROHF | 1.4498 11 |
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density functional | LSDA | 1.3264 11 |
1.3301 8 |
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BLYP | 1.3543 11 |
1.3785 82 |
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B1B95 | 1.3904 64 |
1.3449 65 |
1.4037 1 |
1.3490 1 |
1.4016 1 |
1.4015 1 |
1.3293 11 |
1.3490 82 |
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B3LYP | 1.4065 263 |
1.3590 242 |
1.4055 263 |
1.3591 242 |
1.3986 263 |
1.3988 263 |
1.3380 11 |
1.3548 291 |
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B3LYPultrafine | 1.3380 11 |
1.3596 82 |
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B3PW91 | 1.3334 11 |
1.3540 82 |
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mPW1PW91 | 1.3300 11 |
1.3503 82 |
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M06-2X | 1.3320 11 |
1.3502 82 |
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PBEPBE | 1.3464 11 |
1.3621 291 |
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PBEPBEultrafine | 1.3464 11 |
1.3687 82 |
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PBE1PBE | 1.3298 11 |
1.3500 82 |
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HSEh1PBE | 1.3307 11 |
1.3510 82 |
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TPSSh | 1.3403 11 |
1.3621 82 |
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wB97X-D | 1.4147 115 |
1.3680 99 |
1.4136 115 |
1.3680 99 |
1.4084 115 |
1.4084 115 |
1.3315 11 |
1.3509 82 |
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B97D3 | 1.3430 11 |
1.3671 82 |
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Moller Plesset perturbation | MP2 | 1.4268 263 |
1.3602 242 |
1.4241 263 |
1.3597 242 |
1.4219 262 |
1.4218 263 |
1.3378 11 |
1.3511 291 |
|
MP2=FULL | 1.3351 11 |
1.3541 82 |
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ROMP2 | 1.4585 13 |
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MP3 | 1.3294 11 |
1.3538 50 |
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MP3=FULL | 1.3260 8 |
1.3536 40 |
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MP4 | 1.3425 11 |
1.3815 28 |
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MP4=FULL | 1.3395 11 |
1.3756 39 |
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B2PLYP | 1.3380 11 |
1.3581 82 |
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B2PLYP=FULL | 1.3371 11 |
1.3576 82 |
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B2PLYP=FULLultrafine | 1.3371 11 |
1.3576 82 |
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Configuration interaction | CID | 1.3211 11 |
1.3382 78 |
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CISD | 1.3217 11 |
1.3385 77 |
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Quadratic configuration interaction | QCISD | 1.3351 11 |
1.3526 77 |
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QCISD(T) | 1.3388 11 |
1.3617 68 |
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QCISD(T)=FULL | 1.3352 10 |
1.3610 60 |
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QCISD(TQ) | 1.3066 5 |
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QCISD(TQ)=FULL | 1.3048 5 |
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Coupled Cluster | CCD | 1.3320 11 |
1.3492 78 |
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CCSD | 1.3338 11 |
1.3515 78 |
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CCSD=FULL | 1.3309 11 |
1.3499 78 |
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CCSD(T) | 1.3381 11 |
1.3617 67 |
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CCSD(T)=FULL | 1.3351 11 |
1.3603 64 |