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09 MeNH2 ... MeOH (0.90)

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 0.9)

Tags: h-bond


Structure:

13

N   -0.893451216  -0.043844322  -0.042997455
H    0.096948261  -0.256059448  -0.071069928
H   -1.368438791  -0.933390652   0.033837726
C   -1.175782475   0.757907695   1.145237192
H   -2.241626604   0.972216010   1.195024643
H   -0.880789552   0.304246738   2.097209096
H   -0.663005722   1.714329397   1.060809164
O    2.122120681  -0.062955785   0.020486043
H    2.404146800   0.306992980  -0.819378037
C    2.508034529   0.848628476   1.039922205
H    2.184851480   0.418995803   1.982988749
H    3.589089767   0.987711945   1.078962172
H    2.029559967   1.822226321   0.924745670

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.81