03 acetate ... methylamine (2.00)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 2.0) 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 4.266260183 2.525751306 -0.895231408 N 5.232903280 2.871940660 -0.937086915 C 6.111433019 1.765953288 -0.562302612 H 7.155302664 2.090542518 -0.583062971 H 5.905613193 1.324790163 0.417866697 H 5.996497031 0.964842727 -1.288414987 H 5.274234499 3.567481605 -0.201228322 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.66 |