PC
SPARTANo
IT'S HERE Molecular modeling for YOUR desktop. Construct organic, organometallic a n d inorganic molecules. O b t a i n transition states from an extensive reaction database. Perform calculations using molecular mechanics (SYBYL, MMFF), semi-empirical ( A M I , PM3 including transition metals, M N D O , M N D O / d , A M 1 - S M 5 . 4 ) , ob initio
(Hartree-Fock, MP2), density functional
( S V W N , BP86). Display multiple model styles. Calculate energies, dipole moments, a n d atomic charges. Display electron densities, spin densities, electrostatic potentials, a n d molecular orbitals. Search conformations, determine equilibrium a n d transition-state geometries, a n d evaluate vibrational frequencies. O r g a n i z e a n d analyze your results from a convenient spreadsheet. Contact us for a free demo CD.
W a v e f u n c t i o n , Inc. (949) 9 5 5 - 2 1 2 0 · (949) 9 5 5 - 2 1 18 fax
[email protected] ·
http://vsAvw.wavefun.com
IRCLE 3 ON READER SERVICE CARD
