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 | 1.3326 285 |
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PM3 | 1.3397 264 |
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PM6 | 1.3515 474 |
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composite | G2 | 1.3279 311 |
G3 | 1.3214 302 |
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G3B3 | 1.3447 475 |
|
G3MP2 | 1.2093 19 |
|
G4 | 1.3410 484 |
|
CBS-Q | 1.3120 295 |
|
molecular mechanics | DREIDING | 1.4603 6 |
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 | 1.3470 462 |
1.3349 457 |
1.3408 459 |
1.3289 457 |
1.3364 458 |
1.3363 458 |
1.1277 2 |
1.3279 523 |
|
ROHF | 1.2084 14 |
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density functional | LSDA | 1.1599 2 |
1.3105 18 |
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BLYP | 1.1671 2 |
1.2876 73 |
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B1B95 | 1.3908 193 |
1.3824 187 |
1.4393 5 |
1.4315 5 |
1.4363 5 |
1.4363 5 |
1.1510 2 |
1.2676 74 |
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B3LYP | 1.3643 460 |
1.3536 454 |
1.3597 463 |
1.3475 456 |
1.3547 461 |
1.3551 455 |
1.1537 2 |
1.3430 522 |
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B3LYPultrafine | 1.5066 6 |
1.4859 6 |
1.5020 6 |
1.4829 6 |
1.4942 6 |
1.4942 6 |
1.1537 2 |
1.2732 74 |
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B3PW91 | 1.1545 2 |
1.2714 74 |
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mPW1PW91 | 1.1521 2 |
1.2691 74 |
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M06-2X | 1.1487 2 |
1.2691 74 |
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PBEPBE | 1.1684 2 |
1.3499 522 |
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PBEPBEultrafine | 1.1684 2 |
1.2843 73 |
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PBE1PBE | 1.1533 2 |
1.2697 74 |
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HSEh1PBE | 1.1530 2 |
1.2694 74 |
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TPSSh | 1.1592 2 |
1.2769 74 |
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wB97X-D | 1.3376 149 |
1.3348 146 |
1.3328 152 |
1.3269 146 |
1.3289 150 |
1.3291 150 |
1.1498 2 |
1.2697 74 |
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B97D3 | 1.1648 2 |
1.2811 74 |
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Moller Plesset perturbation | MP2 | 1.3846 457 |
1.3581 454 |
1.3763 461 |
1.3521 455 |
1.3734 460 |
1.3733 460 |
1.1761 2 |
1.3449 518 |
|
MP2=FULL | 1.1719 2 |
1.2777 72 |
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ROMP2 | 1.2306 9 |
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MP3 | 1.1506 2 |
1.2736 67 |
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MP3=FULL | 1.1472 2 |
1.2776 59 |
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MP4 | 1.1776 2 |
1.3001 29 |
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MP4=FULL | 1.1734 2 |
1.2811 50 |
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B2PLYP | 1.1622 2 |
1.2773 74 |
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B2PLYP=FULL | 1.1611 2 |
1.2766 74 |
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B2PLYP=FULLultrafine | 1.1611 2 |
1.2766 74 |
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Configuration interaction | CID | 1.1441 2 |
1.2568 70 |
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CISD | 1.1454 2 |
1.2640 72 |
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Quadratic configuration interaction | QCISD | 1.1590 2 |
1.2762 73 |
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QCISD(T) | 1.1672 2 |
1.2781 60 |
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QCISD(T)=FULL | 1.1633 2 |
1.2698 57 |
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QCISD(TQ) | 1.1932 6 |
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QCISD(TQ)=FULL | 1.1869 4 |
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Coupled Cluster | CCD | 1.1553 2 |
1.2729 72 |
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CCSD | 1.1577 2 |
1.2732 70 |
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CCSD=FULL | 1.1540 2 |
1.2723 69 |
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CCSD(T) | 1.1664 2 |
1.2738 61 |
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CCSD(T)=FULL | 1.1626 2 |
1.2693 60 |