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16 Peptide ... Water (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: h-bond


Structure:

15

C   -0.724304641  -0.704935825   2.283867859
H    0.335318283  -0.629943250   2.053182351
H   -0.951696658  -1.711989614   2.625651462
H   -0.969627843  -0.022079551   3.093765375
C   -1.614935007  -0.387429252   1.104068969
O   -2.837323872  -0.415022087   1.194132775
N   -0.953420370  -0.076404425  -0.040819796
H    0.053808603  -0.075566509  -0.036640221
C   -1.658123974   0.250093582  -1.258553059
H   -2.720371971   0.176944439  -1.046652698
H   -1.430304932   1.262962631  -1.588093844
H   -1.405626109  -0.444335178  -2.058583584
O    2.338971585  -0.056428911  -0.168729431
H    2.903948869  -0.769387532  -0.473928837
H    2.918723203   0.707764653  -0.144830937

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -4.74