07 trifluoromethane ... methane 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: induction, bromine Structure:
10
C 0.000023411 0.000105759 2.053285735 F -1.082526715 0.625339904 1.589816968 F 1.082627682 0.625237764 1.589922249 F -0.000023860 -1.249820225 1.589264753 H -0.000041960 -0.000280062 3.138092074 C -0.000005209 -0.000039061 -1.254630614 H 0.000001243 0.000149511 -2.340158544 H -0.885653680 -0.511557071 -0.891350493 H 0.885732368 -0.511402044 -0.891340120 H -0.000096585 1.022594389 -0.891064583 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | 0.33 |