40 methanol ... chloromethane 0.80From 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 0.8) Tags: H-bond(O-XC), chlorine Structure:
11
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 1.454695861 -0.000021977 -2.566592577 C -0.330403023 -0.000009975 -2.577675512 H -0.660203223 -0.000003567 -3.609304531 H -0.672427116 -0.887077755 -2.059733506 H -0.672417321 0.887055644 -2.059723966 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.142 |