20 benBr ... acetone 0.95From 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 0.95) Tags: X-bond, bromine Structure:
22
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 -3.719427030 0.000792109 -3.583343105 C -4.876894060 0.030397871 -3.204249744 C -5.202667943 0.030688308 -1.726583879 C -6.009203210 0.067495528 -4.207825661 H -5.883815130 0.944040351 -4.841055540 H -5.932393515 -0.807376166 -4.851049294 H -6.990690554 0.092053580 -3.745235474 H -6.268763076 0.058805416 -1.524779505 H -4.768682294 -0.859031166 -1.273336624 H -4.720520819 0.889806966 -1.263098531 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.374 |