31 Uracil ... Ethene (0.90)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 0.9) 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 0.718392214 0.015361979 3.114011530 H 1.235509951 -0.855625917 2.736784935 H 1.324003219 0.802356023 3.541325864 C -0.610384287 0.115952427 3.064764601 H -1.222387174 -0.671527163 2.647863883 H -1.122209278 0.987022018 3.448764366 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.57 |