23 AcNH2 ... 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:
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 5.068711957 1.130574336 -0.108542653 H 5.558741404 0.254617156 -0.226481122 C 5.872337969 2.273419275 0.041939043 O 7.087899996 2.177796951 0.026754267 C 5.099745794 3.488735758 0.205082981 H 5.621508784 4.421928621 0.328118104 C 3.750585082 3.427060229 0.199406224 H 3.130181031 4.303420615 0.317083121 N 3.065502975 2.254778721 0.044840458 H 2.032712497 2.245717657 0.044003140 C 3.696392940 1.050309223 -0.117419578 O 3.099204210 -0.013606738 -0.259227069 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -10.23 |