47 Benzene ... Benzene (TS) (1.25)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 1.25) 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 0.242773430 0.276949158 4.810645059 H 0.364899837 0.502432614 3.760218625 C -0.848308138 -0.477949453 5.237981328 H -1.568812667 -0.834463710 4.514286907 C -1.009008119 -0.772074776 6.590931395 H -1.856115706 -1.358043340 6.921178936 C -0.077125558 -0.311021396 7.519425473 H -0.201019054 -0.538987557 8.569432972 C 1.014459541 0.444080658 7.094185189 H 1.737578626 0.801913838 7.814567843 C 1.173263435 0.737565677 5.740693872 H 2.020521353 1.323640472 5.410646547 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.77 |