suppmat1001. 96KB Jun 05 2011 09:30:47 PM
Directional Hydrogen Bonding in the MM3 Force Field,
II
Lii and Allinger
Supplemental Material
Lii and Allinger (supplement)
Table S-1. Binding Energies and Geometries for Ethylene-Ammonia Complex
I. C2H4-NH3, Cs (1) (C=C is htdrogen acceptor)
MP2/6-31g**
E(binding)
BSSE
E(corrected)
Dipole Moment
Imaginary Fre.
C=C...N dist.
C=C...H dist.
N-H bond length
II
Lii and Allinger
Supplemental Material
Lii and Allinger (supplement)
Table S-1. Binding Energies and Geometries for Ethylene-Ammonia Complex
I. C2H4-NH3, Cs (1) (C=C is htdrogen acceptor)
MP2/6-31g**
E(binding)
BSSE
E(corrected)
Dipole Moment
Imaginary Fre.
C=C...N dist.
C=C...H dist.
N-H bond length