40 methanol ... chloromethaneFrom 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-XC),chlorine Structure:
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H 1.101371146 -0.000117739 -0.587770996 O 0.397090227 -0.000027546 0.067866526 C 1.005829292 0.000013334 1.347930653 H 0.205003605 -0.000000430 2.081297025 H 1.620180682 -0.886685805 1.514496095 H 1.620127834 0.886756142 1.514470494 Cl 1.534755700 -0.000000278 -3.014973713 C -0.250343184 0.000011724 -3.026056648 H -0.580143384 0.000018132 -4.057685667 H -0.592367277 -0.887056056 -2.508114642 H -0.592357482 0.887077343 -2.508105102 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.778 | |
| SCS-MI-CCSD/CBS | yes | -3.816 | |
| SCS-CCSD/CBS | yes | -3.708 | |
| CCSD/CBS | yes | -3.457 | |
| MP2.5/CBS | yes | -3.729 | |
| MP3/CBS | yes | -3.57 | |
| SCS-MI-MP2/CBS | yes | -3.743 | |
| SCS-MP2/CBS | yes | -3.284 | |
| MP2/CBS | yes | -3.889 | |
| MP2/TZ | yes | -3.1 | |
| MP2/aDZ | yes | -3.136 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -3.656 | |
| PM6-D3H4X/N/A | no | -2.42 |