22 AcOH ... Uracil (1.50)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 1.5) 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 5.049318117 1.109667298 0.179635829 H 5.442523230 0.194277069 0.007916402 C 5.970846024 2.157782916 0.361088939 O 7.167992409 1.939487108 0.308208976 C 5.331779953 3.437245298 0.601696090 H 5.951314717 4.304170176 0.753173364 C 3.984695751 3.517235453 0.631077326 H 3.461855560 4.445682454 0.806375535 N 3.180965000 2.426553466 0.440671295 H 2.156913170 2.496501158 0.464461556 C 3.680897486 1.176330682 0.206499072 O 2.968865040 0.186825795 0.033028892 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -9.86 |