22 AcOH ... Uracil (0.90)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 0.9) 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 4.026536405 1.083861970 0.183493148 H 4.419741518 0.168471741 0.011773721 C 4.948064312 2.131977588 0.364946258 O 6.145210697 1.913681780 0.312066295 C 4.308998241 3.411439970 0.605553409 H 4.928533005 4.278364848 0.757030683 C 2.961914039 3.491430125 0.634934645 H 2.439073848 4.419877126 0.810232854 N 2.158183288 2.400748138 0.444528614 H 1.134131458 2.470695830 0.468318875 C 2.658115774 1.150525354 0.210356391 O 1.946083328 0.161020467 0.036886211 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -17.9 |