20 benBr ... acetone 0.90From 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 0.9) 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 -3.602290383 0.000658436 -3.479300268 C -4.759757413 0.030264198 -3.100206907 C -5.085531296 0.030554635 -1.622541042 C -5.892066563 0.067361855 -4.103782824 H -5.766678483 0.943906678 -4.737012703 H -5.815256868 -0.807509839 -4.747006457 H -6.873553907 0.091919907 -3.641192637 H -6.151626429 0.058671743 -1.420736668 H -4.651545647 -0.859164839 -1.169293787 H -4.603384172 0.889673293 -1.159055694 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.948 |