13 chloromethane ... fmdh 1.05From 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 1.05) Tags: X-bond, chlorine Structure:
9
C 0.179810349 -0.077197552 -0.118024640 Cl 1.722679479 0.399031247 0.628076100 H 0.130360699 -1.159076002 -0.155096513 H -0.630477191 0.314338739 0.485507040 H 0.134959164 0.335748179 -1.118887999 O 5.197775228 0.922039994 1.462298155 C 5.494729901 0.283498271 0.477238707 H 6.544466138 0.099687293 0.200445444 H 4.730355436 -0.143489132 -0.188101729 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.991 |