05 fluoromethane ... methane 0.90From 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 0.9) Tags: induction, fluorine Structure:
10
C 0.005918650 -0.003496527 1.853878993 F -1.172542855 0.674817567 1.614587488 H 0.830709843 0.546048289 1.407962789 H -0.056058041 -0.993747823 1.410355380 H 0.156078035 -0.088328739 2.927069055 C -0.016240801 0.009430315 -1.503226051 H -0.096611099 0.054866243 -2.584725963 H -0.875056410 -0.515538379 -1.097189780 H 0.894500443 -0.516179968 -1.232353517 H 0.009360751 1.016194546 -1.098562734 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.671 |