22 AcOH ... Uracil (1.25)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 1.25) 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 4.623261357 1.098917659 0.181242659 H 5.016466470 0.183527430 0.009523232 C 5.544789264 2.147033277 0.362695769 O 6.741935649 1.928737469 0.309815806 C 4.905723193 3.426495659 0.603302920 H 5.525257957 4.293420537 0.754780194 C 3.558638991 3.506485814 0.632684156 H 3.035798800 4.434932815 0.807982365 N 2.754908240 2.415803827 0.442278125 H 1.730856410 2.485751519 0.466068386 C 3.254840726 1.165581043 0.208105902 O 2.542808280 0.176076156 0.034635722 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -15.14 |