07 trifluoromethane ... methane 0.95From 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 0.95) 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 -0.000010738 -0.000088611 -1.810880600 H -0.000004286 0.000099961 -2.896408530 H -0.885659209 -0.511606621 -1.447600479 H 0.885726839 -0.511451594 -1.447590106 H -0.000102114 1.022544839 -1.447314569 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.677 |