22 AcOH ... Uracil (0.95)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 0.95) Tags: h-bond Structure:
20
C -1.113626115 1.327020095 0.275167055 O -0.467082641 2.349387782 0.461537462 O -0.578089388 0.136920485 0.049617473 H 0.413320364 0.203256605 0.055487108 C -2.611424686 1.286189573 0.277361307 H -3.006648718 2.276885447 0.465789827 H -2.964256227 0.915258679 -0.682001232 H -2.953114211 0.591798210 1.041240412 N 4.111810535 1.086013482 0.183171545 H 4.505015648 0.170623253 0.011452118 C 5.033338442 2.134129100 0.364624655 O 6.230484827 1.915833292 0.311744692 C 4.394272371 3.413591482 0.605231806 H 5.013807135 4.280516360 0.756709080 C 3.047188169 3.493581637 0.634613042 H 2.524347978 4.422028638 0.809911251 N 2.243457418 2.402899650 0.444207011 H 1.219405588 2.472847342 0.467997272 C 2.743389904 1.152676866 0.210034788 O 2.031357458 0.163171979 0.036564608 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -19.19 |