14 bromomethane ... fmdh 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: X-bond, bromine Structure:
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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 4.552596434 0.803342726 1.277904451 C 5.021998019 0.197426108 0.340072851 H 6.109118567 0.101951113 0.197619352 H 4.383654871 -0.286309145 -0.413962377 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.991 |