33 HF ... methanolFrom Dataset: X40: Noncovalent interactions of halogenated moleculesDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum) Tags: H-bond(X-O),fluorine Structure:
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F 0.324738231 -0.000096172 0.367513243 H 0.106356599 -0.000015606 1.274535595 O -0.167235591 0.000145557 2.943064329 H -1.010969151 -0.000039884 3.399033154 C 0.881995330 0.000018821 3.906791538 H 1.813385323 0.000059838 3.351066264 H 0.849525704 0.889168810 4.534616489 H 0.849495114 -0.889261044 4.534430809 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -9.593 | |
| SCS-MI-CCSD/CBS | yes | -9.518 | |
| SCS-CCSD/CBS | yes | -9.229 | |
| CCSD/CBS | yes | -9.332 | |
| MP2.5/CBS | yes | -9.591 | |
| MP3/CBS | yes | -9.542 | |
| SCS-MI-MP2/CBS | yes | -10.095 | |
| SCS-MP2/CBS | yes | -9.027 | |
| MP2/CBS | yes | -9.64 | |
| MP2/TZ | yes | -8.61 | |
| MP2/aDZ | yes | -8.541 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -9.739 | |
| PM6-D3H4X/N/A | no | -3.65 |