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 | 1.5207 5 |
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PM3 | 1.5703 5 |
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PM6 | 1.6148 5 |
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composite | G2 | 1.7872 5 |
G3 | 2.0047 5 |
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G3B3 | 1.7823 5 |
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G3MP2 | 2.3985 3 |
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G4 | 1.7736 5 |
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CBS-Q | 1.7859 5 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.0729 5 |
1.9957 5 |
1.9102 5 |
2.1502 5 |
1.8046 5 |
1.8257 5 |
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ROHF | 2.1239 3 |
2.1509 3 |
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density functional | LSDA | 1.5947 5 |
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BLYP | 1.6353 5 |
1.6367 5 |
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B1B95 | 1.4575 1 |
1.6107 5 |
1.6160 5 |
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B3LYP | 1.6967 5 |
1.6580 5 |
1.6791 5 |
1.6906 5 |
1.6170 5 |
1.6211 5 |
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B3LYPultrafine | 1.6170 5 |
1.6209 5 |
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B3PW91 | 1.6042 5 |
1.6090 5 |
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mPW1PW91 | 1.6012 5 |
1.6070 5 |
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M06-2X | 1.6179 5 |
1.6258 5 |
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PBEPBE | 1.6139 5 |
1.6174 5 |
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PBEPBEultrafine | 1.6139 5 |
1.6169 5 |
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PBE1PBE | 1.6013 5 |
1.6072 5 |
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HSEh1PBE | 1.6039 5 |
1.6095 5 |
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TPSSh | 1.6143 5 |
1.6181 5 |
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wB97X-D | 1.6958 5 |
1.6504 5 |
1.6688 5 |
1.6904 5 |
1.6090 5 |
1.6155 5 |
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B97D3 | 1.6243 5 |
1.6261 5 |
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Moller Plesset perturbation | MP2 | 2.0549 5 |
1.9088 5 |
1.8698 5 |
2.1731 5 |
1.6109 5 |
1.6358 5 |
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MP2=FULL | 1.6049 5 |
1.6279 5 |
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ROMP2 | 1.7255 3 |
1.9625 2 |
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MP3 | 1.5991 5 |
1.6192 5 |
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MP3=FULL | 1.5944 5 |
1.6125 5 |
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MP4 | 1.5943 5 |
1.6117 5 |
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MP4=FULL | 1.5891 5 |
1.6047 5 |
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B2PLYP | 1.6070 5 |
1.6153 5 |
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B2PLYP=FULL | 1.6056 5 |
1.6138 5 |
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B2PLYP=FULLultrafine | 1.6056 5 |
1.6138 5 |
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Configuration interaction | CID | 1.6099 5 |
1.6356 5 |
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CISD | 1.6077 5 |
1.6314 5 |
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Quadratic configuration interaction | QCISD | 1.5987 5 |
1.6144 5 |
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QCISD(T) | 1.5968 5 |
1.6115 5 |
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QCISD(T)=FULL | 1.5921 5 |
1.6054 5 |
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QCISD(TQ) | 1.4156 1 |
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QCISD(TQ)=FULL | 1.4128 1 |
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Coupled Cluster | CCD | 1.5981 5 |
1.6163 5 |
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CCSD | 1.5988 5 |
1.6144 5 |
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CCSD=FULL | 1.5939 5 |
1.6080 5 |
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CCSD(T) | 1.5968 5 |
1.6114 5 |
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CCSD(T)=FULL | 1.5921 5 |
1.6054 5 |