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36 HI ... methanol 1.10

From Dataset: X40x10: Dissociation curves for the X40 data set

Dataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k

Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.1)

Tags: H-bond(X-O), chlorine


Structure:

8

I    0.494360760   0.000136728  -0.299186147
H   -0.026818451   0.000009824   1.227779722
O   -0.327161465  -0.000228244   3.408522591
H   -1.084806899   0.000015791   3.998177575
C    0.854469977  -0.000047978   4.201478448
H    1.692480370  -0.000149391   3.511264449
H    0.923705921   0.888875091   4.828244307
H    0.923752902  -0.888741733   4.828564520

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.755