39 methanol ... fluoromethane 1.05From 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 1.05) 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 1.148375895 0.000005224 -2.725695422 C -0.162118592 -0.000000428 -3.189535008 H -0.144409840 -0.000000784 -4.275097289 H -0.663579325 -0.888579046 -2.818856229 H -0.663586378 0.888574363 -2.818856654 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.663 |