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06 MeOH ... MeNH2 (1.50)

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 1.5)

Tags: h-bond


Structure:

13

O   -0.706920192   0.045830367   0.006386104
H    0.265623615   0.071710143   0.001339293
C   -1.076670667  -1.313915813   0.001614280
H   -2.162923576  -1.363195770   0.005865424
H   -0.723405945  -1.844651676  -0.887743498
H   -0.716079778  -1.852820828   0.883079775
N    3.215158396  -0.093059515  -0.005788543
H    3.585777948   0.414716991   0.787343848
H    3.585901236   0.371279052  -0.825047377
C    3.692910332  -1.479092962   0.031672662
H    3.301025495  -2.013118239  -0.830519067
H    4.779621488  -1.585828130   0.034707157
H    3.300783931  -1.965823131   0.921304809

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.35