39 methanol ... fluoromethane 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), fluorine Structure:
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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 1.134400827 0.000004588 -2.623843489 C -0.176093660 -0.000001064 -3.087683075 H -0.158384908 -0.000001420 -4.173245356 H -0.677554393 -0.888579682 -2.717004296 H -0.677561446 0.888573727 -2.717004721 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.828 |