31 trifluoromethanol ... waterFrom 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(O-O),fluorine Structure:
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O -0.822589646 0.130751992 -0.004670180 H 0.151322978 0.236946671 -0.005208468 C -1.094495060 -1.171586630 -0.000235811 F -2.408360005 -1.348046797 0.002362133 F -0.590968467 -1.812045684 -1.074390844 F -0.587525050 -1.805322781 1.076316471 O 1.902892753 0.321317956 -0.005888900 H 2.357570941 -0.049824215 -0.765819097 H 2.357578038 -0.050794037 0.753566975 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -9.669 | |
| SCS-MI-CCSD/CBS | yes | -9.598 | |
| SCS-CCSD/CBS | yes | -9.311 | |
| CCSD/CBS | yes | -9.304 | |
| MP2.5/CBS | yes | -9.632 | |
| MP3/CBS | yes | -9.564 | |
| SCS-MI-MP2/CBS | yes | -10.04 | |
| SCS-MP2/CBS | yes | -8.952 | |
| MP2/CBS | yes | -9.7 | |
| MP2/TZ | yes | -9.235 | |
| MP2/aDZ | yes | -8.655 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -9.604 | |
| PM6-D3H4X/N/A | no | -8.52 |