20 benBr ... acetone 1.10From 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 1.1) 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 -4.070836971 0.001193128 -3.895471614 C -5.228304001 0.030798890 -3.516378253 C -5.554077884 0.031089327 -2.038712388 C -6.360613151 0.067896547 -4.519954170 H -6.235225071 0.944441370 -5.153184049 H -6.283803456 -0.806975147 -5.163177803 H -7.342100495 0.092454599 -4.057363983 H -6.620173017 0.059206435 -1.836908014 H -5.120092235 -0.858630147 -1.585465133 H -5.071930760 0.890207985 -1.575227040 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.967 |