39 methanol ... fluoromethane 1.25From 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 1.25) Tags: H-bond(O-XC), fluorine Structure:
11
H 0.855171335 -0.000008119 -0.588786261 O 0.271546070 0.000016357 0.175592508 C 1.084050448 0.000001807 1.335251990 H 0.417831608 -0.000002486 2.192984764 H 1.718489566 -0.886312946 1.398035525 H 1.718498554 0.886309236 1.398050411 F 1.204221794 0.000007765 -3.132706868 C -0.106272693 0.000002113 -3.596546454 H -0.088563941 0.000001757 -4.682108735 H -0.607733426 -0.888576505 -3.225867675 H -0.607740479 0.888576904 -3.225868100 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -2.592 |