organic papers Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 3-Cyano-4,6-dimethyl-2-pyridone (Guareschi pyridone) Victor B. Rybakov,* Alexander A. Bush, Eugene V. Babaev and Leonid A. Aslanov Department of Chemistry, Moscow State University, 119992 Moscow, Russian Federation Correspondence e-mail: rybakov@biocryst.phys.msu.su In the crystal structure of the title compound, C8H8N2O, the molecules form centrosymmetric dimers via N HСССO hydrogen bonds. ... Acta Cryst. ...
CONTRL SCFTYP=RHF RUNTYP=RSURFACE NZVAR=24 $END $SYSTEM TIMLIM=100 MWORDS=10 $END $BASIS GBASIS=STO NGAUSS=3 $END $STATPT NSTEP=200 $END ! TO USE GDIIS FOR GEOMETRY SEARCH (RECOMMENDED OPTION) $STATPT METHOD=GDIIS $END ! TO ALLOW REGENERATION OF DLCs EVERY 5 STEPS AS NEEDED AND/OR ! ... TO REUSE APPROXIMATE HESSIAN INFORMATION DURING RELAXED SCANS $SURF REUSE=.T. $END $ZMAT DLC=.T. AUTO=.T. $END ! THE FOLLOWING OPTION IS REQUIRED FOR RELAXED SCANS IN DLCs $ZMAT AUTOFV=.T. $END ! ...
M. A. Vorotyntsev 1 1,2,3, D. V. Konev3, M. Skompska 4 ICMUB-UMR 6302 CNRS, Universite de Bourgogne, Dijon, France 2 M. V. Lomonosov Moscow State University, Russia 3 Institute for Problems of Chemical Physics, Chernogolovka, Russia 4 University of Warsaw, Poland mivo2010@yandex.com, mv@elch.chem.msu.ru, mv@u-bourgogne.fr In situ measurements of specific conductivity of films on electrode surface Specific conductivity: function of potential Impedance problems: 1. ... Which thickness? ...
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