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52 Benzene ... AcOH (OH-pi) (1.50)

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 1.5)

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   -0.023549832   0.340333750   5.663812528
O   -0.491739426   1.389780373   5.284552143
O    0.379662746  -0.637229516   4.824527268
H    0.210957925  -0.311315931   3.923122014
C    0.186404468  -0.056653336   7.095218319
H   -0.123561683   0.752683247   7.745207206
H   -0.389676260  -0.953277310   7.312169433
H    1.234901889  -0.292785422   7.260236903

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.7