47 Benzene ... Benzene (TS) (1.05)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 1.05) 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 0.171554750 0.172595843 4.201004177 H 0.293681157 0.398079299 3.150577743 C -0.919526818 -0.582302768 4.628340446 H -1.640031347 -0.938817025 3.904646025 C -1.080226799 -0.876428091 5.981290513 H -1.927334386 -1.462396655 6.311538054 C -0.148344238 -0.415374711 6.909784591 H -0.272237734 -0.643340872 7.959792090 C 0.943240861 0.339727343 6.484544307 H 1.666359946 0.697560523 7.204926961 C 1.102044755 0.633212362 5.131052990 H 1.949302673 1.219287157 4.801005665 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -2.82 |