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 | PM6 | 1.8948 1 |
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composite | G3B3 | 2.1056 1 |
G4 | 2.1272 1 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | ||
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hartree fock | HF | 2.2185 1 |
2.1380 1 |
2.2502 1 |
2.1854 1 |
2.1850 1 |
2.2578 1 |
2.1769 1 |
2.1769 1 |
2.1600 1 |
2.2070 1 |
2.2970 1 |
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density functional | LSDA | 2.2461 1 |
2.2148 1 |
2.0969 1 |
2.2313 1 |
2.1306 1 |
2.1306 1 |
2.2045 1 |
2.0774 1 |
2.0774 1 |
2.0854 1 |
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BLYP | 2.3098 1 |
2.1580 1 |
2.3076 1 |
2.1987 1 |
2.1986 1 |
2.2750 1 |
2.1458 1 |
2.1458 1 |
2.1471 1 |
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B1B95 | 2.1660 1 |
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B3LYP | 2.2626 1 |
2.1343 1 |
2.2686 1 |
2.1741 1 |
2.1741 1 |
2.2542 1 |
2.1362 1 |
2.1362 1 |
2.1325 1 |
2.3054 1 |
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B3LYPultrafine | 2.1737 1 |
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B3PW91 | 2.2532 1 |
2.1334 1 |
2.2615 1 |
2.1690 1 |
2.1690 1 |
2.2471 1 |
2.1304 1 |
2.1304 1 |
2.1275 1 |
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mPW1PW91 | 2.2410 1 |
2.1264 1 |
2.1645 1 |
2.1645 1 |
2.2421 1 |
2.1287 1 |
2.1287 1 |
2.1240 1 |
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M06-2X | 2.1300 1 |
2.1619 1 |
2.1749 1 |
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PBEPBE | 2.2925 1 |
2.1472 1 |
2.2936 1 |
2.1858 1 |
2.1858 1 |
2.2606 1 |
2.1305 1 |
2.1305 1 |
2.1350 1 |
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PBEPBEultrafine | 2.1850 1 |
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PBE1PBE | 2.1632 1 |
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HSEh1PBE | 2.1635 1 |
2.2402 1 |
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TPSSh | 2.1748 1 |
2.2467 1 |
2.1276 1 |
|||||||||||
wB97X-D | 2.1317 1 |
2.1660 1 |
2.2484 1 |
2.1363 1 |
2.2965 1 |
2.2484 1 |
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B97D3 | 2.2672 1 |
2.1984 1 |
2.2644 1 |
2.1465 1 |
2.1830 1 |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | ||
Moller Plesset perturbation | MP2 | 2.2780 1 |
2.1654 1 |
2.2761 1 |
2.1792 1 |
2.1781 1 |
2.2725 1 |
2.1606 1 |
2.1612 1 |
2.1274 1 |
2.3502 1 |
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MP2=FULL | 2.2563 1 |
2.1456 1 |
2.2760 1 |
2.1786 1 |
2.1776 1 |
2.2718 1 |
2.1602 1 |
2.1602 1 |
2.1257 1 |
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MP3 | 2.1749 1 |
2.1755 1 |
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MP3=FULL | 2.1750 1 |
2.2592 1 |
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MP4 | 2.3164 1 |
2.1799 1 |
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B2PLYP | 2.1726 1 |
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Configuration interaction | CID | 2.2593 1 |
2.1590 1 |
2.2674 1 |
2.1767 1 |
2.1649 1 |
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CISD | 2.2692 1 |
2.1631 1 |
2.2713 1 |
2.1770 1 |
2.1648 1 |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | ||
Quadratic configuration interaction | QCISD | 2.2909 1 |
2.1696 1 |
2.2790 1 |
2.1793 1 |
2.1793 1 |
2.2673 1 |
2.1676 1 |
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QCISD(T) | 2.1772 1 |
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Coupled Cluster | CCD | 2.2623 1 |
2.1604 1 |
2.2693 1 |
2.1774 1 |
2.1765 1 |
2.2624 1 |
2.1654 1 |
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CCSD | 2.1774 1 |
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CCSD(T) | 2.1774 1 |
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CCSD(T)=FULL | 2.1769 1 |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.2132 1 |
2.2178 1 |
2.2741 1 |
2.2850 1 |
2.2219 1 |
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density functional | B1B95 | 2.2109 1 |
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B3LYP | 2.2141 1 |
2.2214 1 |
2.2718 1 |
2.2936 1 |
2.2014 1 |
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PBEPBE | 2.1978 1 |
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Moller Plesset perturbation | MP2 | 2.2366 1 |
2.2420 1 |
2.2940 1 |
2.3119 1 |
2.2878 1 |