14 bromomethane ... fmdh 0.85From 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 0.85) Tags: X-bond, bromine Structure:
9
C 0.081577546 -0.079576968 -0.122248507 Br 1.796548323 0.397128500 0.629679005 H 0.013255521 -1.160016154 -0.156779811 H -0.692267287 0.331402893 0.514488442 H 0.018180933 0.339827727 -1.118895585 O 4.399572587 0.780788525 1.241913079 C 4.868974172 0.174871907 0.304081479 H 5.956094720 0.079396912 0.161627980 H 4.230631024 -0.308863346 -0.449953749 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | 0.465 |