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03 Water ... 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:

10

O   -0.687464896  -0.111744327  -0.019625472
H   -1.046121544   0.775938208   0.012706845
H    0.274042519   0.025850654  -0.003497262
N    3.289707351   0.144837961   0.010890628
H    3.585071782  -0.407800014  -0.783900235
H    3.599787846  -0.365883130   0.827750121
C    3.949042628   1.453201926  -0.029351010
H    3.638500206   2.034926886   0.835164410
H    5.040351918   1.413906954  -0.038306679
H    3.622330356   1.989119395  -0.917174822

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.98