20 benBr ... acetone 2.00From 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 2.0) 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 -6.362651070 0.003808481 -5.931101334 C -7.520118100 0.033414243 -5.552007973 C -7.845891983 0.033704680 -4.074342108 C -8.652427250 0.070511900 -6.555583890 H -8.527039170 0.947056723 -7.188813769 H -8.575617555 -0.804359794 -7.198807523 H -9.633914594 0.095069952 -6.092993703 H -8.911987116 0.061821788 -3.872537734 H -7.411906334 -0.856014794 -3.621094853 H -7.363744859 0.892823338 -3.610856760 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.018 |