03 acetate ... methylamine (1.10)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 1.1) 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 2.549444447 2.081430618 -0.608891095 N 3.516087544 2.427619972 -0.650746602 C 4.394617283 1.321632600 -0.275962299 H 5.438486928 1.646221830 -0.296722658 H 4.188797457 0.880469475 0.704207010 H 4.279681295 0.520522039 -1.002074674 H 3.557418763 3.123160917 0.085111991 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -10.85 |