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 | 2.0926 36 |
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PM3 | 2.0132 38 |
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PM6 | 2.0579 48 |
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composite | G2 | 2.0955 47 |
G3 | 2.0948 47 |
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G3B3 | 2.1264 50 |
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G3MP2 | 1.9145 6 |
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G4 | 2.1097 51 |
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CBS-Q | 2.1022 39 |
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 | 2.2510 51 |
2.1061 51 |
2.2516 51 |
2.1050 51 |
2.3257 50 |
2.2858 48 |
2.0614 50 |
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ROHF | 1.8613 1 |
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density functional | BLYP | 2.2561 21 |
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B1B95 | 2.1895 18 |
2.0465 18 |
2.2355 2 |
2.0865 2 |
2.2615 2 |
2.2448 2 |
2.1867 21 |
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B3LYP | 2.2981 51 |
2.1481 51 |
2.2999 51 |
2.1456 51 |
2.3228 50 |
2.3090 51 |
2.0819 50 |
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B3LYPultrafine | 2.2250 21 |
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B3PW91 | 2.2031 21 |
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mPW1PW91 | 2.1957 21 |
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M06-2X | 2.1921 21 |
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PBEPBE | 2.0797 50 |
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PBEPBEultrafine | 2.2186 21 |
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PBE1PBE | 2.1930 21 |
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HSEh1PBE | 2.1961 21 |
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TPSSh | 2.2092 21 |
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wB97X-D | 2.3638 24 |
2.2213 24 |
2.3615 24 |
2.2193 24 |
2.3743 20 |
2.3629 24 |
2.1931 21 |
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B97D3 | 2.2299 21 |
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Moller Plesset perturbation | MP2 | 2.2944 43 |
2.1358 51 |
2.3273 43 |
2.1323 51 |
2.3193 42 |
2.5606 42 |
2.0703 50 |
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MP2=FULL | 2.2043 21 |
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ROMP2 | 1.9080 1 |
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MP3 | 2.2268 20 |
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MP3=FULL | 2.2235 20 |
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MP4 | 2.3247 15 |
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MP4=FULL | 2.2370 20 |
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B2PLYP | 2.2134 21 |
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B2PLYP=FULL | 2.2117 21 |
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B2PLYP=FULLultrafine | 2.2117 21 |
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Configuration interaction | CID | 2.1891 21 |
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CISD | 2.1898 21 |
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Quadratic configuration interaction | QCISD | 2.2061 21 |
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QCISD(T) | 2.2061 17 |
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QCISD(T)=FULL | 2.2141 21 |
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QCISD(TQ) | 1.9216 3 |
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QCISD(TQ)=FULL | 1.9027 1 |
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Coupled Cluster | CCD | 2.2025 21 |
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CCSD | 2.2051 21 |
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CCSD=FULL | 2.2001 21 |
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CCSD(T) | 2.2051 17 |
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CCSD(T)=FULL | 2.1997 19 |