Home Features All Datasets Advanced search How to cite FAQ Contact

32 Uracil ... Ethyne (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: dispersion


Structure:

16

N   -0.055453570  -0.947990903   0.010010276
H   -0.057316094  -1.957713300   0.055052867
C   -1.313959706  -0.335144979  -0.064586221
O   -2.328896643  -1.007900867  -0.123102733
C   -1.248358774   1.116051909  -0.066508604
H   -2.164349372   1.675332979  -0.147102440
C   -0.053080103   1.731427485   0.034195411
H    0.048110542   2.806429864   0.043419678
N    1.115926282   1.027591073   0.135168930
H    1.996655154   1.497279762   0.261620291
C    1.175346998  -0.353804698   0.176166157
O    2.214631457  -0.966465421   0.335172500
C    0.788255684  -0.161100945   4.779748671
H    1.784073954  -0.515086798   4.665529941
C   -0.356348401   0.225356741   4.885940513
H   -1.361230956   0.554057083   4.986304679

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.04