HoF Errors: < 2 kcal/mol
< 5 kcal/mol
< 10 kcal/mol
< 20 kcal/mol
< 50 kcal/mol.
Geometries: 0: good, 100: bad
Comparison of Structures of 25 Thallium-containing Solids predicted using PM7 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 12.50 kcal/mol, for 11 solids
Average unsigned error in PM6 HoF: 50.10 kcal/mol, for 11 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
2227 (JSmol) 0.0 -0.7 -89.2 45.5 67.4 Thallium (Tl) (ICSD 52525) hcp
2228 (JSmol) -58.3 -40.5 -100.5 19.2 59.2 Thallium(i) nitrate (TlNO3)
2229 (JSmol) -77.6 -62.1 -118.1 30.5 41.0 Thallium(i) fluoride (TlF) (ICSD 90992)
2230 (JSmol) -87.3 -120.5 19.3 33.3 Thallium(iii) trifluoride (TlF3) (ICSD 10365)
2231 (JSmol) -426.8 -662.8 10.5 57.6 Thallium tetrafluoroaluminate (TlAlF4)
2232 (JSmol) -48.8 -50.1 -64.9 38.5 74.9 Thallium chloride (TlCl)
2233 (JSmol) -60.7 -38.8 53.7 53.5 Thallium(i) tetrachlorothallate(iii) (Tl2Cl4) (ICSD 4031)
2234 (JSmol) -75.3 -58.7 -31.8 15.7 48.5 Thallium(iii) trichloride (TlCl3) (ICSD 1300751)
2235 (JSmol) -191.0 -182.0 26.2 52.2 Dichloro-(18-crown-6)-thallium tetrachloro-thallate (XORQIE)
2236 (JSmol) -140.5 -67.3 23.6 47.1 bis(Diamino-3-pyridinium) pentachloro thallium (PEVXEU)
2237 (JSmol) -528.2 -867.7 15.2 56.3 Potassium hexafluorothallate(iii) (K3TlF6) (ICSD 19068)
2238 (JSmol) -399.8 -435.9 8.9 35.0 Thallium hexafluoroarsenate (TlAsF6) (ICSD 417954)
2239 (JSmol) -41.4 -25.9 -31.1 4.0 51.7 Thallium(i) bromide (TlBr) (ICSD 541941)
2240 (JSmol) -30.8 -69.5 35.9 76.8 Thallium(i) tetrabromothallate(iii) (Tl2Br4) (ICSD 14216)
2241 (JSmol) -597.5 -585.6 18.0 54.0 bis(15-Crown-5)-rubidium tetrabromo-thallium (HEWNAY)
2242 (JSmol) -528.4 -764.3 55.4 49.5 Rubidium hexafluorothallate(iii) (Rb3TlF6) (ICSD 19075)
2243 (JSmol) -407.4 -618.6 10.7 34.0 bis(2,2,2-Crypt-potassium) dithallium-ditellurium ethylenediamine solvate (BAKYIV)
2244 (JSmol) -1222.9 -1783.5 7.8 32.8 bis(Mesitylene)-thallium tetrateflate-boron (FIVCOC)
2245 (JSmol) -29.6 -17.8 -43.6 13.6 40.8 Thallium(i) iodide (TlI) (ICSD 61520)
2246 (JSmol) -124.9 -171.1 20.1 28.7 (18-Crown-6)-di-iodo-thallium tetra-iodo-thallium (ZEZFAL)
2247 (JSmol) -42.7 -31.3 -125.4 27.0 56.2 Thallium(i) oxide(Tl2O) (ICSD 77699)
2248 (JSmol) -167.3 -149.5 -223.4 13.9 41.8 Thallium(i) carbonate (Tl2CO3) (ICSD 4239)
2249 (JSmol) -23.2 -35.3 -121.4 40.2 37.6 Thallium(i) sulfide (Tl2S) (ICSD 59735)
2250 (JSmol) -222.7 -205.6 -281.0 24.3 44.0 Thallium(i) sulfate (Tl2SO4) (ICSD 1005224)
2251 (JSmol) -299.6 -623.3 46.3 67.5 Trithallium(i) phosphate (Tl3PO4)