Home Features All Datasets Advanced search How to cite FAQ Contact

03 Water ... MeNH2 (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:

10

O   -0.687464896  -0.111744327  -0.019625472
H   -1.046121544   0.775938208   0.012706845
H    0.274042519   0.025850654  -0.003497262
N    2.284419126   0.105172897   0.006094347
H    2.579783557  -0.447465078  -0.788696516
H    2.594499621  -0.405548194   0.822953840
C    2.943754403   1.413536862  -0.034147291
H    2.633211981   1.995261822   0.830368129
H    4.035063693   1.374241890  -0.043102960
H    2.617042131   1.949454331  -0.921971103

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -6.88