47 Benzene ... Benzene (TS) (0.90)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 0.9) 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 0.115547135 0.090530573 3.721571936 H 0.237673542 0.316014029 2.671145502 C -0.975534433 -0.664368038 4.148908205 H -1.696038962 -1.020882295 3.425213784 C -1.136234414 -0.958493361 5.501858272 H -1.983342001 -1.544461925 5.832105813 C -0.204351853 -0.497439981 6.430352350 H -0.328245349 -0.725406142 7.480359849 C 0.887233246 0.257662073 6.005112066 H 1.610352331 0.615495253 6.725494720 C 1.046037140 0.551147092 4.651620749 H 1.893295058 1.137221887 4.321573424 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.64 |