Supplementary material to paper
iThe insertion of amines and alcohols into proton bound dimers. A density functional study
Journal of Physical Chemistry A
101
, 2597-2606 (1997);
http://dx.doi.org/10.1021/jp963308e
.
Download preprint of the paper
(RevTeX)
(.DVI)
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B3LYP/cc-pVDZ optimum geometries of all relevant structures in
XMol
format
(Cartesian coordinates in angstrom; GAPT charges given in fourth column)
Molecular movie in
XMol
format of the B3LYP/4-21G intrinsic reaction coordinate for the reaction NH
3
+ (CH
3
CN)
2
H
+
yields (CH
3
CN)
2
NH
4
+
in XMOL format
(Cartesian coordinates in angstrom; GAPT charges given in fourth column)
Summary of B3LYP/cc-pVDZ frequencies and infrared intensities for all relevant species
(plain ASCII format)
Contact:
comartin@wicc.weizmann.ac.il