Home Features All Datasets Advanced search How to cite FAQ Contact

66 MeNH2 ... Pyridine (0.95)

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 0.95)

Tags: mixed


Structure:

18

N   -0.541059198   0.029576202  -0.208995077
H    0.055553351  -0.786118099  -0.130293346
H   -1.469669404  -0.274708452   0.053143382
C   -0.078799266   1.042390365   0.738458862
H   -0.720152936   1.919413767   0.671980262
H   -0.050758189   0.723822930   1.785514529
H    0.926430724   1.356603792   0.461999188
N    2.243584379  -1.236570024   0.023256957
C    2.582020695  -0.424225959  -0.988455519
H    2.039353476  -0.568763940  -1.913836878
C    3.553349957   0.567907836  -0.888088515
H    3.778202397   1.192248123  -1.740939208
C    4.214190024   0.737449274   0.324175923
H    4.972043969   1.499686610   0.440560052
C    3.874057115  -0.097513251   1.383298876
H    4.356645521  -0.007051012   2.345999530
C    2.890275550  -1.062302259   1.184115495
H    2.604191220  -1.726049867   1.990726152

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.88