NITROGEN BASIS SETS FOR THE CRYSTAL PROGRAM =========================================== TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: nitrogen "7-311G" Author: unknown When: unknown Comment: optimised in Li3N - good for N3- cases. Use: Li3N ScN outer sp(0.136) GaN outer sp (0.140) Jaffe et al J Phys Chem Solids 55, 1357 (1994) 7 4 0 0 7 2.0 1.0 7590.0 0.000889 991.2 0.008994 190.1 0.05287 52.69 0.1710 18.10 0.3612 7.048 0.4027 2.922 0.1549 0 1 3 8.0 1.0 18.40 -0.02807 0.01869 4.242 -0.1146 0.10130 1.347 0.1890 0.2394 0 1 1 0.0 1.0 0.422 1.0 1.0 0 1 1 0.0 1.0 0.113 1.0 1.0 Title: nitrogen "6-21G*" Author: Pople et al. When: ~1980 Use: crystalline urea Ref: R. Dovesi et al. J. Chem. Phys., 92, 7402 (1990) 0 0 6 2.0 1.0 4150.0 0.001845 620.1 0.01416 141.7 0.06863 40.34 0.2286 13.03 0.4662 4.47 0.3657 0 1 2 8.0 1.0 5.425 -0.4133 0.238 1.149 1.224 0.859 0 1 1 0.0 1.0 0.2832 1.0 1.0 0 3 1 0.0 1.0 0.8 1.0