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52 Benzene ... AcOH (OH-pi) (2.00)

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 2.0)

Tags: mixed


Structure:

20

C    0.964080386   0.875093309   0.378013637
H    1.659829610   1.699930824   0.446042274
C    1.431057086  -0.413133436   0.118991518
H    2.489524528  -0.587209167  -0.017012615
C    0.534127659  -1.477638897   0.042417552
H    0.896961292  -2.477388385  -0.152011989
C   -0.830326821  -1.253604085   0.220856111
H   -1.525760009  -2.079624353   0.164116545
C   -1.297587152   0.034412611   0.480242627
H   -2.354396072   0.208016117   0.628560956
C   -0.400445087   1.099779211   0.561601368
H   -0.760455137   2.093768799   0.784756979
C    0.068639063   0.154572755   6.911817643
O   -0.399550531   1.204019378   6.532557258
O    0.471851641  -0.822990511   6.072532383
H    0.303146820  -0.497076926   5.171127129
C    0.278593363  -0.242414331   8.343223434
H   -0.031372788   0.566922252   8.993212321
H   -0.297487365  -1.139038305   8.560174548
H    1.327090784  -0.478546417   8.508242018

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.55