20 benBr ... acetone 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:
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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 -4.422246911 0.001594147 -4.207600124 C -5.579713941 0.031199909 -3.828506763 C -5.905487824 0.031490346 -2.350840898 C -6.712023091 0.068297566 -4.832082680 H -6.586635011 0.944842389 -5.465312559 H -6.635213396 -0.806574128 -5.475306313 H -7.693510435 0.092855618 -4.369492493 H -6.971582957 0.059607454 -2.149036524 H -5.471502175 -0.858229128 -1.897593643 H -5.423340700 0.890609004 -1.887355550 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.183 |