22 AcOH ... Uracil (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: h-bond Structure:
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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 4.282325799 1.090315673 0.182528464 H 4.675530912 0.174925444 0.010809037 C 5.203853706 2.138431291 0.363981574 O 6.401000091 1.920135483 0.311101611 C 4.564787635 3.417893673 0.604588725 H 5.184322399 4.284818551 0.756065999 C 3.217703433 3.497883828 0.633969961 H 2.694863242 4.426330829 0.809268170 N 2.413972682 2.407201841 0.443563930 H 1.389920852 2.477149533 0.467354191 C 2.913905168 1.156979057 0.209391707 O 2.201872722 0.167474170 0.035921527 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -19.15 |