22 AcOH ... Uracil (1.10)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 1.1) 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 4.367569937 1.092466428 0.182206974 H 4.760775050 0.177076199 0.010487547 C 5.289097844 2.140582046 0.363660084 O 6.486244229 1.922286238 0.310780121 C 4.650031773 3.420044428 0.604267235 H 5.269566537 4.286969306 0.755744509 C 3.302947571 3.500034583 0.633648471 H 2.780107380 4.428481584 0.808946680 N 2.499216820 2.409352596 0.443242440 H 1.475164990 2.479300288 0.467032701 C 2.999149306 1.159129812 0.209070217 O 2.287116860 0.169624925 0.035600037 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -18.41 |