06 chloromethane ... methane 1.50From 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 1.5) Tags: induction, chlorine Structure:
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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 0.549336098 -0.308708582 -3.394878996 H 0.477305065 -0.277055486 -4.477503421 H -0.317055403 -0.821399263 -2.988910373 H 1.454240759 -0.837541805 -3.110784303 H 0.579134488 0.703590894 -3.004140312 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.16 |