47 Benzene ... Benzene (TS) (2.00)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 2.0) 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 0.496323809 0.648464357 6.981068252 H 0.618450216 0.873947813 5.930641818 C -0.594757759 -0.106434254 7.408404521 H -1.315262288 -0.462948511 6.684710100 C -0.755457740 -0.400559577 8.761354588 H -1.602565327 -0.986528141 9.091602129 C 0.176424821 0.060493803 9.689848666 H 0.052531325 -0.167472358 10.739856165 C 1.268009920 0.815595857 9.264608382 H 1.991129005 1.173429037 9.984991036 C 1.426813814 1.109080876 7.911117065 H 2.274071732 1.695155671 7.581069740 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.22 |