20 benBr ... acetone 0.80From 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 0.8) 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 -3.368017089 0.000391090 -3.271214595 C -4.525484119 0.029996852 -2.892121234 C -4.851258002 0.030287289 -1.414455369 C -5.657793269 0.067094509 -3.895697151 H -5.532405189 0.943639332 -4.528927030 H -5.580983574 -0.807777185 -4.538920784 H -6.639280613 0.091652561 -3.433106964 H -5.917353135 0.058404397 -1.212650995 H -4.417272353 -0.859432185 -0.961208114 H -4.369110878 0.889405947 -0.950970021 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | 1.7 |