40 methanol ... chloromethane 0.85From Dataset: X40x10: Dissociation curves for the X40 data setDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 0.85) 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 1.476777557 -0.000015992 -2.690262773 C -0.308321327 -0.000003990 -2.701345708 H -0.638121527 0.000002418 -3.732974727 H -0.650345420 -0.887071770 -2.183403702 H -0.650335625 0.887061629 -2.183394162 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.242 |