23 AcNH2 ... Uracil (0.95)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 0.95) 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 4.113948579 1.116205659 -0.120565222 H 4.603978026 0.240248479 -0.238503691 C 4.917574591 2.259050598 0.029916474 O 6.133136618 2.163428274 0.014731698 C 4.144982416 3.474367081 0.193060412 H 4.666745406 4.407559944 0.316095535 C 2.795821704 3.412691552 0.187383655 H 2.175417653 4.289051938 0.305060552 N 2.110739597 2.240410044 0.032817889 H 1.077949119 2.231348980 0.031980571 C 2.741629562 1.035940546 -0.129442147 O 2.144440832 -0.027975415 -0.271249638 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -18.89 |