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

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   -0.098998047   0.492362208   4.642433987
O   -0.567187641   1.541808831   4.263173602
O    0.304214531  -0.485201058   3.803148727
H    0.135509710  -0.159287473   2.901743473
C    0.110956253   0.095375122   6.073839778
H   -0.199009898   0.904711705   6.723828665
H   -0.465124475  -0.801248852   6.290790892
H    1.159453674  -0.140756964   6.238858362

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -4.25