13 imidazolium ... methylamine (1.25)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 1.25) Tags: h-bond cation Structure:
17
C 4.999742982 5.656478915 0.500699101 C 4.164862142 5.017473257 1.379027829 N 3.939509304 5.868794127 2.428963225 C 4.608365297 6.999915738 2.218084680 N 5.256490848 6.884805521 1.050371362 H 3.728431744 4.037328478 1.328268100 H 3.316944545 5.657789713 3.312404450 H 4.631794200 7.858375587 2.863794077 H 5.416541405 5.343987339 -0.438462413 H 5.844006700 7.599873278 0.647217331 N 2.121221309 5.237081938 4.853546490 H 2.445452548 4.419570401 5.360054597 C 0.738615630 4.997621876 4.386767787 H 0.381487791 5.880090531 3.863575821 H 0.737480731 4.164985779 3.688967623 H 0.049893189 4.770242463 5.197107850 H 2.109274175 5.980353092 5.544291183 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -22.18 |