32 trichloromethanol ... 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),chlorine Structure:
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O -0.778073626 0.205937567 -0.003744167 H 0.204621770 0.306150037 -0.005250247 C -1.064673043 -1.099865265 -0.000037626 Cl -2.818149715 -1.288073131 0.002340120 Cl -0.388554792 -1.946140752 -1.447422763 Cl -0.385461107 -1.938612521 1.450299192 O 1.949794791 0.377735879 -0.007230776 H 2.320041419 -0.082316123 -0.765476382 H 2.321048106 -0.079135932 0.752486550 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -10.405 | |
| SCS-MI-CCSD/CBS | yes | -10.271 | |
| SCS-CCSD/CBS | yes | -9.951 | |
| CCSD/CBS | yes | -9.811 | |
| MP2.5/CBS | yes | -10.342 | |
| MP3/CBS | yes | -10.076 | |
| SCS-MI-MP2/CBS | yes | -10.789 | |
| SCS-MP2/CBS | yes | -9.574 | |
| MP2/CBS | yes | -10.608 | |
| MP2/TZ | yes | -9.909 | |
| MP2/aDZ | yes | -9.47 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -10.807 | |
| PM6-D3H4X/N/A | no | -9.69 |