22 AcOH ... Uracil (2.00)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 2.0) 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 5.901234584 1.131161604 0.176422910 H 6.294439697 0.215771375 0.004703483 C 6.822762491 2.179277222 0.357876020 O 8.019908876 1.960981414 0.304996057 C 6.183696420 3.458739604 0.598483171 H 6.803231184 4.325664482 0.749960445 C 4.836612218 3.538729759 0.627864407 H 4.313772027 4.467176760 0.803162616 N 4.032881467 2.448047772 0.437458376 H 3.008829637 2.517995464 0.461248637 C 4.532813953 1.197824988 0.203286153 O 3.820781507 0.208320101 0.029815973 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.15 |