Rep:Mod:comp chem lab testpage4

Demo page for the lab

NH₃:B3LYP/3-21G

Optimisation 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

NH₃:B3LYP/6-31G(d,p)

Optimisation file: here

summary data	convergence	Jmol
	Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000370 0.001800 YES RMS Displacement 0.000163 0.001200 YES	optimised ammonia molecule

AsBr₃:B3LYP/LANL2DZ

optimisation file: DOI:10042/31021

summary data	convergence	Jmol
	Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000117 0.001200 YES	optimised ammonia molecule

NBr₃:B3LYP/6-31G(d,p)LANL2DZ

optimisation file: DOI:10042/31022

summary data	convergence	Jmol
	Maximum Force 0.000055 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000759 0.001800 YES RMS Displacement 0.000338 0.001200 YES	optimised ammonia molecule

Geometry Comparison

geometry data

	NH3	NBr3	AsBr3
r(E-X) Å	1.0179	2.0222	2.5065
θ(X-E-X) degrees(º)	105.76	108.39	101.22

This is where you add answers to the questions asked in the lab