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19 MeOH ... Pyridine (1.25)

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 1.25)

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    2.781020687  -0.011490099  -0.001897539
C    3.477389076  -0.035925430  -1.146617143
H    2.892910479  -0.012701895  -2.057592581
C    4.867026139  -0.085668294  -1.195302393
H    5.374378487  -0.102960326  -2.149085117
C    5.577399367  -0.111380911   0.000310634
H    6.657735370  -0.149145664   0.001159929
C    4.865151915  -0.086359804   1.194850487
H    5.370950649  -0.104184131   2.149336179
C    3.475598272  -0.036610117   1.143896402
H    2.889592486  -0.013935690   2.054015088

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -5.48