47 Benzene ... Benzene (TS) (1.50)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 1.5) 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 0.328852735 0.403077031 5.547494756 H 0.450979142 0.628560487 4.497068322 C -0.762228833 -0.351821580 5.974831025 H -1.482733362 -0.708335837 5.251136604 C -0.922928814 -0.645946903 7.327781092 H -1.770036401 -1.231915467 7.658028633 C 0.008953747 -0.184893523 8.256275170 H -0.114939749 -0.412859684 9.306282669 C 1.100538846 0.570208531 7.831034886 H 1.823657931 0.928041711 8.551417540 C 1.259342740 0.863693550 6.477543569 H 2.106600658 1.449768345 6.147496244 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.83 |