03 methane ... Br2 0.80From 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 0.8) Tags: dispersion, bromine Structure:
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C 0.050957671 0.055164191 -0.032925885 H -1.024445640 0.072269161 0.117546172 H 0.508348983 -0.636912672 0.667869998 H 0.450713107 1.050360674 0.135265329 H 0.274236028 -0.252091989 -1.050343280 Br -0.994989432 -2.465309424 -0.487463977 Br -1.855660252 -4.549459127 -0.860121428 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | 2.441 |