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 | 1.9751 3 |
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composite | G2 | 2.0323 1 |
G3B3 | 1.9525 3 |
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G4 | 1.9652 3 |
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 | cc-pVTZ | ||
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hartree fock | HF | 2.8011 3 |
2.0540 3 |
2.0229 3 |
2.0880 3 |
2.0455 2 |
2.0411 3 |
2.0756 3 |
2.0139 3 |
2.0139 3 |
2.0189 3 |
2.0279 2 |
2.1123 3 |
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density functional | LSDA | 2.1931 3 |
2.0860 3 |
2.0203 3 |
2.0978 3 |
2.0195 3 |
2.0195 3 |
2.0611 3 |
1.9362 3 |
1.9362 3 |
1.9802 3 |
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BLYP | 2.2230 3 |
2.1457 3 |
2.0596 3 |
2.1450 3 |
2.1469 3 |
2.0607 3 |
2.1071 3 |
1.9815 3 |
1.9815 3 |
2.0235 3 |
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B1B95 | 2.1901 1 |
2.0288 1 |
2.1101 1 |
2.0297 1 |
2.0297 1 |
1.9485 1 |
1.9485 1 |
1.9887 1 |
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B3LYP | 2.0387 3 |
2.1148 3 |
2.0441 3 |
2.0441 3 |
2.0883 3 |
1.9780 3 |
1.9781 3 |
2.0112 3 |
2.1332 3 |
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B3PW91 | 2.2102 3 |
2.0924 3 |
2.0354 3 |
2.1078 3 |
2.0408 3 |
2.0408 3 |
2.0822 3 |
1.9740 3 |
1.9740 3 |
2.0068 3 |
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mPW1PW91 | 2.2068 3 |
2.0829 3 |
2.0301 3 |
2.1018 3 |
2.0374 3 |
2.0374 3 |
2.0784 3 |
1.9734 3 |
1.9734 3 |
2.0039 3 |
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M06-2X | 2.0309 3 |
2.0368 3 |
1.9969 3 |
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PBEPBE | 2.2182 3 |
2.1299 3 |
2.0517 3 |
2.1346 3 |
2.0531 3 |
2.0531 3 |
2.0975 3 |
1.9713 3 |
1.9713 3 |
2.0150 3 |
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PBE1PBE | 2.0373 3 |
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HSEh1PBE | 2.0867 3 |
2.0376 3 |
2.0788 3 |
1.9865 3 |
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TPSSh | 2.1337 3 |
2.1639 3 |
2.1085 3 |
2.0991 3 |
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wB97X-D | 2.1223 3 |
2.1304 3 |
2.1625 3 |
2.0945 3 |
2.1834 3 |
2.1625 3 |
2.1037 3 |
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B97D3 | 2.1745 3 |
2.1417 3 |
2.1711 3 |
2.0961 3 |
2.1051 3 |
2.1532 3 |
2.1040 3 |
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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 | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 4.0704 1 |
2.2134 1 |
2.0371 2 |
2.1159 3 |
2.1441 3 |
2.0537 3 |
2.1032 3 |
2.1085 3 |
2.0043 3 |
2.0131 3 |
2.2359 3 |
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MP2=FULL | 2.8434 3 |
2.0867 3 |
2.0424 3 |
2.1159 3 |
2.0532 3 |
2.0532 3 |
2.1027 3 |
2.0037 3 |
2.0037 3 |
2.0121 3 |
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MP3 | 2.1393 3 |
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MP3=FULL | 2.1388 3 |
2.1694 3 |
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MP4 | 4.1150 1 |
2.2301 1 |
2.0554 3 |
2.0052 3 |
2.0151 3 |
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B2PLYP | 2.0455 3 |
2.2604 3 |
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B2PLYP=FULLultrafine | 2.0451 3 |
1.9916 3 |
2.0019 3 |
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Configuration interaction | CID | 2.1949 1 |
2.0479 3 |
2.0066 3 |
2.0090 3 |
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CISD | 2.2018 1 |
2.0486 3 |
2.0066 3 |
2.0093 3 |
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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 | cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 2.3250 1 |
2.2186 1 |
2.1149 3 |
2.0531 3 |
2.0531 3 |
2.0986 3 |
2.0089 3 |
2.0089 3 |
2.0125 3 |
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QCISD(T) | 2.2223 1 |
2.0388 2 |
2.1149 3 |
2.0530 3 |
2.0994 3 |
2.0063 3 |
2.0063 3 |
2.0122 3 |
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Coupled Cluster | CCD | 4.0789 1 |
2.2025 1 |
2.1094 3 |
2.0501 3 |
2.0501 3 |
2.0937 3 |
2.0076 3 |
2.0076 3 |
2.0100 3 |
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CCSD(T) | 2.2193 1 |
2.0379 2 |
2.1146 3 |
2.0527 3 |
2.0527 3 |
2.0062 3 |
2.0062 3 |
2.0122 3 |
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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 | cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.9406 3 |
1.9460 3 |
2.1001 3 |
2.0313 3 |
2.1172 3 |
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density functional | B1B95 | 1.9349 2 |
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B3LYP | 1.9400 3 |
1.9498 3 |
2.1102 3 |
1.9931 3 |
2.1071 3 |
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PBEPBE | 2.1059 3 |
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Moller Plesset perturbation | MP2 | 1.9721 3 |
1.9798 3 |
2.1241 3 |
2.0423 3 |
2.0741 2 |