23 AcNH2 ... Uracil (1.25)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 1.25) 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 4.634746391 1.124043387 -0.114007233 H 5.124775838 0.248086207 -0.231945702 C 5.438372403 2.266888326 0.036474463 O 6.653934430 2.171266002 0.021289687 C 4.665780228 3.482204809 0.199618401 H 5.187543218 4.415397672 0.322653524 C 3.316619516 3.420529280 0.193941644 H 2.696215465 4.296889666 0.311618541 N 2.631537409 2.248247772 0.039375878 H 1.598746931 2.239186708 0.038538560 C 3.262427374 1.043778274 -0.122884158 O 2.665238644 -0.020137687 -0.264691649 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -15.21 |