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47 Benzene ... Benzene (TS) (1.10)

From Dataset: S66x8: Dissociation curves for the S66 dataset

Dataset 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:

24

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

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.6