47 Benzene ... Benzene (TS) (1.10)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 1.1) 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 0.189643482 0.199100394 4.355846002 H 0.311769889 0.424583850 3.305419568 C -0.901438086 -0.555798217 4.783182271 H -1.621942615 -0.912312474 4.059487850 C -1.062138067 -0.849923540 6.136132338 H -1.909245654 -1.435892104 6.466379879 C -0.130255506 -0.388870160 7.064626416 H -0.254149002 -0.616836321 8.114633915 C 0.961329593 0.366231894 6.639386132 H 1.684448678 0.724065074 7.359768786 C 1.120133487 0.659716913 5.285894815 H 1.967391405 1.245791708 4.955847490 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -2.6 |