06 chloromethane ... 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, 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 -0.140609484 0.081366018 -1.110009988 H -0.212640517 0.113019114 -2.192634413 H -1.007000985 -0.431324663 -0.704041365 H 0.764295177 -0.447467205 -0.825915295 H -0.110811094 1.093665494 -0.719271304 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | 1.698 |