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18 Water ... Pyridine (0.90)

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 0.9)

Tags: h-bond


Structure:

14

O   -0.552831024  -0.101697490  -0.000498788
H   -0.871759633   0.801792198   0.000144400
H    0.412659497  -0.001832248  -0.000251810
N    2.206445648   0.088672301   0.000114613
C    2.902352287   0.054701509   1.144862459
H    2.317679736   0.078312451   2.055730487
C    4.291375879  -0.010480923   1.194858523
H    4.797282260  -0.035335078   2.149187645
C    5.002539024  -0.043606721  -0.000052623
H    6.082378975  -0.095380274  -0.000133051
C    4.291230726  -0.010547578  -1.194853920
H    4.797027673  -0.035420605  -2.149252521
C    2.902200712   0.054647413  -1.144707660
H    2.317431829   0.078248068  -2.055500213

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -6.39