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31 Uracil ... Ethene (1.25)

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 1.25)

Tags: dispersion


Structure:

18

N   -0.050873655  -0.980081266   0.033962193
H   -0.053222049  -1.990693742   0.049821668
C   -1.308813157  -0.361876381   0.004025957
O   -2.327219998  -1.032554922  -0.005828865
C   -1.236818490   1.088048291  -0.012224403
H   -2.152738973   1.651460442  -0.054774427
C   -0.035194332   1.697835844   0.033704832
H    0.070366356   2.772475747   0.031882239
N    1.134529129   0.990282506   0.091844614
H    2.023720319   1.456772182   0.155692772
C    1.193185991  -0.391832869   0.115775123
O    2.236397967  -1.011188263   0.194185623
C    0.746548449   0.051195857   4.164748616
H    1.263666186  -0.819792039   3.787522021
H    1.352159454   0.838189901   4.592062950
C   -0.582228052   0.151786305   4.115501687
H   -1.194230939  -0.635693285   3.698600969
H   -1.094053043   1.022855896   4.499501452

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.99