20 benBr ... acetone 1.50From 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 1.5) Tags: X-bond, bromine Structure:
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C 1.217119800 0.000086352 -0.737292531 C 2.232687859 0.000174717 0.216499979 C 1.925210087 0.000130109 1.575499453 C 0.592512132 0.000178132 1.981957864 C -0.433049194 0.000070250 1.038766795 H 1.448302007 -0.000020318 -1.792785360 H 3.264633432 0.000102432 -0.107052277 H 2.717093974 -0.000023151 2.311239059 H 0.345707498 0.000109507 3.034933333 H -1.468501456 -0.000093207 1.347574970 C -0.111081725 -0.000108736 -0.316810844 Br -1.493755973 -0.001747763 -1.606462802 O -5.033186042 0.002291334 -4.750247040 C -6.190653072 0.031897096 -4.371153679 C -6.516426955 0.032187533 -2.893487814 C -7.322962222 0.068994753 -5.374729596 H -7.197574142 0.945539576 -6.007959475 H -7.246152527 -0.805876941 -6.017953229 H -8.304449566 0.093552805 -4.912139409 H -7.582522088 0.060304641 -2.691683440 H -6.082441306 -0.857531941 -2.440240559 H -6.034279831 0.891306191 -2.430002466 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.41 |