20 benBr ... acetone 1.00From 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 1.0) 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 -3.836488911 0.000925697 -3.687319533 C -4.993955941 0.030531459 -3.308226172 C -5.319729824 0.030821896 -1.830560307 C -6.126265091 0.067629116 -4.311802089 H -6.000877011 0.944173939 -4.945031968 H -6.049455396 -0.807242578 -4.955025722 H -7.107752435 0.092187168 -3.849211902 H -6.385824957 0.058939004 -1.628755933 H -4.885744175 -0.858897578 -1.377313052 H -4.837582700 0.889940554 -1.367074959 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.399 |