23 AcNH2 ... 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:
21
C -1.232727003 1.211638964 -0.141624061 O -0.571276673 2.242015733 0.025616787 N -0.670580510 0.003888780 -0.314281473 H 0.343846945 -0.090560105 -0.308326667 H -1.244213734 -0.806323699 -0.446682710 C -2.738244955 1.266757664 -0.155886572 H -3.077975339 1.646605106 0.804501592 H -3.202115034 0.302865489 -0.346211116 H -3.049987473 1.975490493 -0.918597367 N 4.374354762 1.120124632 -0.117286136 H 4.864384209 0.244167452 -0.235224605 C 5.177980774 2.262969571 0.033195560 O 6.393542801 2.167347247 0.018010784 C 4.405388599 3.478286054 0.196339498 H 4.927151589 4.411478917 0.319374621 C 3.056227887 3.416610525 0.190662741 H 2.435823836 4.292970911 0.308339638 N 2.371145780 2.244329017 0.036096975 H 1.338355302 2.235267953 0.035259657 C 3.002035745 1.039859519 -0.126163061 O 2.404847015 -0.024056442 -0.267970552 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -18.22 |