47 Benzene ... Benzene (TS) (1.00)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 1.0) 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 0.153204042 0.145707432 4.043919807 H 0.275330449 0.371190888 2.993493373 C -0.937877526 -0.609191179 4.471256076 H -1.658382055 -0.965705436 3.747561655 C -1.098577507 -0.903316502 5.824206143 H -1.945685094 -1.489285066 6.154453684 C -0.166694946 -0.442263122 6.752700221 H -0.290588442 -0.670229283 7.802707720 C 0.924890153 0.312838932 6.327459937 H 1.648009238 0.670672112 7.047842591 C 1.083694047 0.606323951 4.973968620 H 1.930951965 1.192398746 4.643921295 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.87 |