22 AcOH ... Uracil (1.00)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 1.0) 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 4.196973148 1.088162180 0.182850363 H 4.590178261 0.172771951 0.011130936 C 5.118501055 2.136277798 0.364303473 O 6.315647440 1.917981990 0.311423510 C 4.479434984 3.415740180 0.604910624 H 5.098969748 4.282665058 0.756387898 C 3.132350782 3.495730335 0.634291860 H 2.609510591 4.424177336 0.809590069 N 2.328620031 2.405048348 0.443885829 H 1.304568201 2.474996040 0.467676090 C 2.828552517 1.154825564 0.209713606 O 2.116520071 0.165320677 0.036243426 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -19.49 |