06 chloromethane ... methane 0.85From 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 0.85) Tags: induction, chlorine Structure:
10
C 0.052125307 -0.031919514 1.840660293 Cl -1.491715802 0.847207403 1.755184684 H 0.811909110 0.554725768 1.338264649 H -0.067811208 -0.989274688 1.347792712 H 0.311197296 -0.173143788 2.883203118 C -0.082327652 0.048415213 -1.303019923 H -0.154358685 0.080068309 -2.385644348 H -0.948719153 -0.464275468 -0.897051300 H 0.822577009 -0.480418010 -1.018925230 H -0.052529262 1.060714689 -0.912281239 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.131 |