14 bromomethane ... fmdh 1.25From 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 1.25) 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 5.836753189 0.992614727 1.579939485 C 6.306154774 0.386698109 0.642107885 H 7.393275322 0.291223114 0.499654386 H 5.667811626 -0.097037144 -0.111927343 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.608 |