03 Water ... MeNH2 (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:
10
O -0.687464896 -0.111744327 -0.019625472 H -1.046121544 0.775938208 0.012706845 H 0.274042519 0.025850654 -0.003497262 N 2.485556708 0.113109064 0.007053985 H 2.780921139 -0.439528911 -0.787736878 H 2.795637203 -0.397612027 0.823913478 C 3.144891985 1.421473029 -0.033187653 H 2.834349563 2.003197989 0.831327767 H 4.236201275 1.382178057 -0.042143322 H 2.818179713 1.957390498 -0.921011465 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.28 |