Pipeline Pilot components for electron affinity and ionization potential

Dear all,

Here are some components I created for high throughput calculation of electron affinities and ionization potentials using VAMP and the Materials Studio Collection in Pipeline Pilot. To learn how to use them, run the example protocol included, which computes the values for 10 organic molecules and plots them. Hover over each point in the plot to see the 3D structure.

EA_IP.jpg

Best,

/Jason