23 AcNH2 ... 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:
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 4.027142025 1.114899267 -0.121658308 H 4.517171472 0.238942087 -0.239596777 C 4.830768037 2.257744206 0.028823388 O 6.046330064 2.162121882 0.013638612 C 4.058175862 3.473060689 0.191967326 H 4.579938852 4.406253552 0.315002449 C 2.709015150 3.411385160 0.186290569 H 2.088611099 4.287745546 0.303967466 N 2.023933043 2.239103652 0.031724803 H 0.991142565 2.230042588 0.030887485 C 2.654823008 1.034634154 -0.130535233 O 2.057634278 -0.029281807 -0.272342724 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -17.7 |