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52 Benzene ... AcOH (OH-pi) (1.00)

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 1.0)

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   -0.118370717   0.531398217   4.380176894
O   -0.586560311   1.580844840   4.000916509
O    0.284841861  -0.446165049   3.540891634
H    0.116137040  -0.120251464   2.639486380
C    0.091583583   0.134411131   5.811582685
H   -0.218382568   0.943747714   6.461571572
H   -0.484497145  -0.762212843   6.028533799
H    1.140081004  -0.101720955   5.976601269

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -4.7