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19 MeOH ... Pyridine (1.00)

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 1.0)

Tags: h-bond


Structure:

17

O   -0.627651774   0.087467269   0.001471285
H    0.343602034   0.122303329  -0.000600445
C   -0.977931231  -1.278556006   0.001238407
H   -2.063392094  -1.342043324   0.005008980
H   -0.614883686  -1.806375837  -0.885383954
H   -0.608640326  -1.808236824   0.884172732
N    2.293457077   0.015272971  -0.001638078
C    2.989825466  -0.009162360  -1.146357682
H    2.405346869   0.014061175  -2.057333120
C    4.379462529  -0.058905224  -1.195042932
H    4.886814877  -0.076197256  -2.148825656
C    5.089835757  -0.084617841   0.000570095
H    6.170171760  -0.122382594   0.001419390
C    4.377588305  -0.059596734   1.195109948
H    4.883387039  -0.077421061   2.149595640
C    2.988034662  -0.009847047   1.144155863
H    2.402028876   0.012827380   2.054274549

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -7.4