RLInorganic

Roland Li Inorganic Module

EX3 Section

caption
	BH3	BBr3	GaBr3
r(E-X)	cell	cell	cell
θ(X-E-X)	cell	cell	cell

Optimisation log file here

summary data

convergence

Jmol

         Item               Value     Threshold  Converged?
 Maximum Force            0.000056     0.000450     YES
 RMS     Force            0.000037     0.000300     YES
 Maximum Displacement     0.000144     0.001800     YES
 RMS     Displacement     0.000095     0.001200     YES

optimised ammonia molecule

Roland Li Inorganic Module

EX3 Section

Project Section