31 Uracil ... Ethene (1.10)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset 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 1.1) 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 0.734516740 0.035883341 3.715748144 H 1.251634477 -0.835104555 3.338521549 H 1.340127745 0.822877385 4.143062478 C -0.594259761 0.136473789 3.666501215 H -1.206262648 -0.651005801 3.249600497 H -1.106084752 1.007543380 4.050500980 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.96 |