14 bromomethane ... fmdh 1.00From 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 1.0) 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 4.930953050 0.859108748 1.366894329 C 5.400354635 0.253192130 0.429062729 H 6.487475183 0.157717135 0.286609230 H 4.762011487 -0.230543123 -0.324972499 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.695 |