BROMINE BASIS SETS FOR THE CRYSTAL PROGRAM ========================================== TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: Bromine Comments:Small-core pseudopotential ionic basis set, optimized for isolated anion. Good for ionic crystals. Use: LiBr (auter sp exponent = 0.095) NaBr (auter sp exponent = 0.100) KBr (auter sp exponent = 0.090) RbBr (auter sp exponent = 0.098) Ref: Prencipe, Thesis (pag. 87-89) (1990) 235 2 HAYWLC 0 1 3 8. 1. 1.547 -0.3827 -0.3476 1.164 0.0798 0.3994 0.320 0.9091 0.5937 0 1 1 0. 1. 0.092 1.0 1.0 Title: Bromine Comments: Optimized in AgBr- bulk (B3LYP) functional 35 8 0 0 9 2.0 1.0 2275090.0 0.000038 319959.0 0.0003344 64974.1 0.0021238 15718.0 0.011193 4347.15 0.047900 1367.7 0.157400 483.334 0.352332 187.066 0.423303 75.1333 0.153645 0 1 7 8.0 1.0 5241.62 -0.000373 0.0009764 1192.97 -0.0072305 0.0092853 354.263 -0.061887 0.056735 121.56 -0.145788 0.218068 46.765 0.246071 0.447931 19.7469 0.712463 0.395229 8.44148 0.239375 0.09678 0 1 6 8.0 1.0 103.375 0.0039064 -0.014826 36.4438 -0.054067 -0.071387 15.4097 -0.323251 0.116639 6.326 0.264172 0.970063 2.62943 0.954686 1.21262 1.04921 0.236846 0.328426 0 1 3 8.0 1.0 2.902 -0.5623 -2.8377 3.0655 54.7218 3.6827 1.2007 17.3864 0.4607 0 1 1 0.0 1.0 0.54366 1.0 1.0 0 1 1 0.0 1.0 0.16404 1.0 1.0 0 3 5 10.0 1.0 202.635 0.005270 59.7021 0.04036 21.5166 0.162038 8.3345 0.368724 3.15228 0.46438 0 3 1 0.0 1.0 0.96344 1.0