#Supplementary Material for PCCP #This journal is © The Owner Societies 2010 # .xyz files for the 2 TiO2 clusters and the 2 adsorbed benzoic acid ions as # mentioned in "A method to rapidly predict the charge injection rate in dye # sensitized solar cells" by D. R. Jones and A. Troisi. # Arranged as follows, 2 integers, total number of entities, number of atoms # treated quantum mechanically (the first n atoms in each case) # A heading to identify the geometry presented below # A table of atom type followed by the x, y and z coordinates. # Ti, O, C, H are QM treated atoms. # Ca is in place of the Ca (2+) LANL1 ECP. # MM is a -1 charge, PP is a +2 charge in place of the Ti/O atoms of the # extended crystal. # A blank line signifies the start of the next geometry. 1533 105 Anatase cluster Ti 0.000000 0.000000 0.000000 O 0.000000 1.892099 -0.398661 O -1.892099 -0.000001 0.398662 O 1.892100 0.000000 0.398662 O 0.000001 -1.892101 -0.398662 O 0.000000 -0.000001 1.979988 O 0.000001 -0.000001 -1.979988 Ti 0.000001 1.892099 -2.378650 Ti -1.892100 -0.000001 2.378650 Ti 1.892100 -0.000001 2.378650 Ti 0.000001 -1.892101 -2.378650 Ti 0.000001 3.784199 0.000000 Ti -3.784199 -0.000001 0.000000 Ti 3.784200 -0.000001 0.000001 Ti 0.000000 -3.784201 0.000000 O -1.892099 1.892099 -2.777312 O 1.892101 1.892099 -2.777311 O -1.892100 1.892099 2.777312 O 1.892100 1.892099 2.777312 O -1.892099 -1.892101 -2.777312 O 1.892101 -1.892101 -2.777311 O -1.892100 -1.892101 2.777312 O 1.892100 -1.892101 2.777312 O -3.784199 1.892099 -0.398662 O -1.892100 3.784199 0.398662 O 3.784200 1.892099 -0.398661 O -3.784199 -1.892101 -0.398662 O 1.892101 3.784199 0.398662 O 3.784200 -1.892101 -0.398662 O -1.892099 -3.784201 0.398662 O 1.892100 -3.784201 0.398662 O 0.000000 3.784199 1.979988 O -3.784199 -0.000001 1.979988 O 0.000001 3.784199 -1.979988 O -3.784199 -0.000001 -1.979988 O 3.784200 0.000000 1.979988 O 0.000000 -3.784201 1.979988 O 0.000001 -3.784201 -1.979988 O 3.784201 -0.000001 -1.979988 O 0.000001 1.892099 -4.358638 O -1.892100 -0.000001 4.358638 O 0.000001 -1.892101 -4.358638 O 1.892100 -0.000001 4.358639 Ti -3.784199 1.892099 -2.378650 Ti -1.892100 3.784199 2.378650 Ti 1.892101 3.784199 2.378650 Ti -3.784199 -1.892101 -2.378650 Ti 3.784201 1.892099 -2.378650 Ti 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