03 acetate ... methylamine (1.05)From Dataset: Ionic hydrogen bonds – dissociation curvesDataset reference: Řezáč, J., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct200751e Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.05) Tags: h-bond anion Structure:
14
C -1.067681101 -0.271098200 0.098425590 C 0.361871421 0.290569279 -0.103737259 O 1.279845864 -0.562993045 -0.089531722 O 0.451018532 1.538347265 -0.258903660 H -1.274226455 -1.017247821 -0.669620680 H -1.122005113 -0.781585539 1.060825043 H -1.819051732 0.515321513 0.058342297 H 2.454068566 2.056746852 -0.592983761 N 3.420711663 2.402936206 -0.634839268 C 4.299241402 1.296948834 -0.260054965 H 5.343111047 1.621538064 -0.280815324 H 4.093421576 0.855785709 0.720114344 H 4.184305414 0.495838273 -0.986167340 H 3.462042882 3.098477151 0.101019325 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -11.24 |