06 chloromethane ... 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, 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 -0.027008532 0.017139437 -1.486218345 H -0.099039565 0.048792533 -2.568842770 H -0.893400033 -0.495551244 -1.080249722 H 0.877896129 -0.511693786 -1.202123652 H 0.002789858 1.029438913 -1.095479661 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.809 |