47 Benzene ... Benzene (TS) (0.95)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 0.95) Tags: mixed Structure:
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C 0.729188666 1.113101217 0.326728253 H 1.303215897 2.014222336 0.159160270 C 1.375087369 -0.119366352 0.412776946 H 2.450514736 -0.174623998 0.313307203 C 0.635039807 -1.280553386 0.629385409 H 1.136334479 -2.236017467 0.700217157 C -0.750985629 -1.209654296 0.757890338 H -1.324525898 -2.111412827 0.924198912 C -1.397034430 0.022670814 0.673089633 H -2.472425369 0.078488260 0.773997991 C -0.656897314 1.184296216 0.458338585 H -1.157828445 2.140587131 0.395096082 C 0.134572645 0.118407740 3.884432701 H 0.256699052 0.343891196 2.834006267 C -0.956508923 -0.636490871 4.311768970 H -1.677013452 -0.993005128 3.588074549 C -1.117208904 -0.930616194 5.664719037 H -1.964316491 -1.516584758 5.994966578 C -0.185326343 -0.469562814 6.593213115 H -0.309219839 -0.697528975 7.643220614 C 0.906258756 0.285539240 6.167972831 H 1.629377841 0.643372420 6.888355485 C 1.065062650 0.579024259 4.814481514 H 1.912320568 1.165099054 4.484434189 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.58 |