06 chloromethane ... 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, 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 0.026139641 -0.012908950 -1.662227318 H -0.045891392 0.018744146 -2.744851743 H -0.840251860 -0.525599631 -1.256258695 H 0.931044302 -0.541742173 -1.378132625 H 0.055938031 0.999390526 -1.271488634 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.988 |