unichem/dgauss outputfile for TcO4-
- From: Eric Breynaert <eric.breynaert -()-
biw.kuleuven.be>
- Subject: unichem/dgauss outputfile for TcO4-
- Date: Thu, 19 May 2005 17:42:57 +0200
Dear all,
Could someone with access to unichem/dgauss provide me with the
output
files of an optimisation and frequency calculation of the pertechnetate
anion. The following is an already optimised structure (gaussian03,
ub3lyp/lanl2dz) in cartesian coordinates with charge -1, singlet
Tc .000000 .000000 .000000
O 1.013637 1.013637 1.013637
O -1.013637 -1.013637 1.013637
O 1.013637 -1.013637 -1.013637
O -1.013637 1.013637 -1.013637
Thanks,
Eric
--
Eric Breynaert
Labo voor Colloodchemie
Kasteelpark Arenberg 23
B-3001 Leuven
Tel: +3216321457
Fax: +3216321998