07 trifluoromethane ... methane 1.10From 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 1.1) 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 -0.000016138 -0.000137010 -2.354203357 H -0.000009686 0.000051562 -3.439731287 H -0.885664609 -0.511655020 -1.990923236 H 0.885721439 -0.511499993 -1.990912863 H -0.000107514 1.022496440 -1.990637326 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.418 |