40 methanol ... chloromethane 1.00From 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 1.0) 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 1.543005068 0.000001958 -3.061174918 C -0.242093816 0.000013960 -3.072257853 H -0.571894016 0.000020368 -4.103886872 H -0.584117909 -0.887053820 -2.554315847 H -0.584108114 0.887079579 -2.554306307 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.761 |