20 benBr ... acetone 0.85From 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 0.85) 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 -3.485153736 0.000524763 -3.375257432 C -4.642620766 0.030130525 -2.996164071 C -4.968394649 0.030420962 -1.518498206 C -5.774929916 0.067228182 -3.999739988 H -5.649541836 0.943773005 -4.632969867 H -5.698120221 -0.807643512 -4.642963621 H -6.756417260 0.091786234 -3.537149801 H -6.034489782 0.058538070 -1.316693832 H -4.534409000 -0.859298512 -1.065250951 H -4.486247525 0.889539620 -1.055012858 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.779 |