32 Uracil ... Ethyne (1.05)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 1.05) 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 0.716500615 -0.171097328 3.438066845 H 1.712318885 -0.525083181 3.323848115 C -0.428103470 0.215360358 3.544258687 H -1.432986025 0.544060700 3.644622853 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.59 |