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12 MeNH2 ... Water (1.05)

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 1.05)

Tags: h-bond


Structure:

10

N   -0.533463968  -0.279593512   0.106995757
H   -0.629151376  -1.248424552   0.382848668
H   -1.122603635  -0.166159444  -0.707764101
C   -1.016909428   0.588486102   1.187373456
H   -0.912759674   1.625551742   0.879521158
H   -2.054737265   0.415082130   1.478503595
H   -0.385023376   0.448800896   2.060614186
O    2.221273774   0.966882422   0.207282486
H    1.403756366   0.470609934   0.034129584
H    2.803175223   0.708384552  -0.508463607

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -7.03