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 | 2.2550 1 |
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PM6 | 2.1628 1 |
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composite | G2 | 2.1047 1 |
G3 | 2.1304 1 |
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G3B3 | 2.1702 1 |
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G4 | 2.1571 1 |
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CBS-Q | 2.1060 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 | 2.1797 1 |
2.1797 1 |
2.2020 1 |
2.1891 1 |
2.1163 1 |
2.1253 1 |
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ROHF | 2.1163 1 |
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density functional | LSDA | 2.1344 1 |
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BLYP | 2.1845 1 |
2.1845 1 |
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B1B95 | 2.1334 1 |
2.1352 1 |
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B3LYP | 2.2219 1 |
2.2219 1 |
2.2432 1 |
2.2301 1 |
2.1550 1 |
2.1570 1 |
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B3LYPultrafine | 2.1550 1 |
2.1570 1 |
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B3PW91 | 2.1435 1 |
2.1452 1 |
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mPW1PW91 | 2.1369 1 |
2.1400 1 |
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M06-2X | 2.1444 1 |
2.1468 1 |
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PBEPBE | 2.1666 1 |
2.1669 1 |
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PBEPBEultrafine | 2.1666 1 |
2.1669 1 |
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PBE1PBE | 2.1372 1 |
2.1400 1 |
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HSEh1PBE | 2.1400 1 |
2.1437 1 |
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TPSSh | 2.1450 1 |
2.1468 1 |
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wB97X-D | 2.1924 1 |
2.1924 1 |
2.2138 1 |
2.1996 1 |
2.1285 1 |
2.1315 1 |
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B97D3 | 2.1693 1 |
2.1685 1 |
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Moller Plesset perturbation | MP2 | 2.2487 1 |
2.2487 1 |
2.2641 1 |
2.2544 1 |
2.1316 1 |
2.1421 1 |
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MP2=FULL | 2.1267 1 |
2.1425 1 |
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ROMP2 | 2.1317 1 |
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MP3 | 2.1218 1 |
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MP3=FULL | 2.1189 1 |
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MP4 | 2.1535 1 |
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MP4=FULL | 2.1482 1 |
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B2PLYP | 2.1511 1 |
2.1562 1 |
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B2PLYP=FULL | 2.1495 1 |
2.1564 1 |
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B2PLYP=FULLultrafine | 2.1495 1 |
2.1564 1 |
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Configuration interaction | CID | 2.1135 1 |
2.1222 1 |
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CISD | 2.1156 1 |
2.1236 1 |
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Quadratic configuration interaction | QCISD | 2.1342 1 |
2.1455 1 |
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QCISD(T) | 2.1463 1 |
2.1576 1 |
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QCISD(T)=FULL | 2.1417 1 |
2.1581 1 |
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Coupled Cluster | CCD | 2.1213 1 |
2.1323 1 |
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CCSD | 2.1271 1 |
2.1378 1 |
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CCSD=FULL | 2.1233 1 |
2.1389 1 |
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CCSD(T) | 2.1419 1 |
2.1531 1 |
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CCSD(T)=FULL | 2.1374 1 |
2.1539 1 |