Time stamp: Thu Mar 11 08:55:57 2021
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 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 11.04 kcal/mol, for 11 solids
Average unsigned error in PM6-D3H4 HoF: 55.57 kcal/mol, for 11 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
2303 (JSmol) -191.3 -186.0 27.4 52.4 Dichloro-(18-crown-6)-thallium tetrachloro-thallate (XORQIE)
2304 (JSmol) -526.4 -885.9 15.0 56.6 Potassium hexafluorothallate(iii) (K3TlF6) (ICSD 19068)
2305 (JSmol) -528.1 -771.8 54.9 49.5 Rubidium hexafluorothallate(iii) (Rb3TlF6) (ICSD 19075)
2306 (JSmol) 0.0 -1.2 -90.2 51.0 67.3 Thallium (Tl) (ICSD 52525) hcp
2307 (JSmol) -48.8 -51.2 -67.3 40.2 74.8 Thallium chloride (TlCl)
2308 (JSmol) -401.5 -444.8 21.0 34.4 Thallium hexafluoroarsenate (TlAsF6) (ICSD 417954)
2309 (JSmol) -426.2 -669.6 9.0 57.6 Thallium tetrafluoroaluminate (TlAlF4)
2310 (JSmol) -41.4 -30.9 -44.6 35.1 67.4 Thallium(i) bromide (TlBr) (ICSD 541941)
2311 (JSmol) -77.6 -62.5 -119.4 35.8 41.0 Thallium(i) fluoride (TlF) (ICSD 90992)
2312 (JSmol) -58.3 -46.0 -103.8 27.9 59.2 Thallium(i) nitrate (TlNO3)
2313 (JSmol) -30.8 -73.0 36.0 76.8 Thallium(i) tetrabromothallate(iii) (Tl2Br4) (ICSD 14216)
2314 (JSmol) -60.6 -42.9 56.5 54.5 Thallium(i) tetrachlorothallate(iii) (Tl2Cl4) (ICSD 4031)
2315 (JSmol) -75.3 -57.2 -35.9 16.8 48.5 Thallium(iii) trichloride (TlCl3) (ICSD 1300751)
2316 (JSmol) -94.9 -129.0 49.1 45.3 Thallium(iii) trifluoride (TlF3) (ICSD 10365)
2317 (JSmol) -605.4 -578.1 13.6 45.7 bis(15-Crown-5)-rubidium tetrabromo-thallium (HEWNAY)
2318 (JSmol) -155.7 -102.5 28.4 47.1 bis(Diamino-3-pyridinium) pentachloro thallium (PEVXEU)
2319 (JSmol) -444.9 -606.9 25.5 35.4 bis(2,2,2-Crypt-potassium) dithallium-ditellurium ethylenediamine solvate (BAKYIV)
2320 (JSmol) -2889.4 -1799.2 55.2 34.9 bis(Mesitylene)-thallium tetrateflate-boron (FIVCOC)
2321 (JSmol) -29.6 -16.1 -76.2 14.5 69.5 Thallium(i) iodide (TlI) (ICSD 61520)
2322 (JSmol) -126.9 -179.2 24.9 29.4 (18-Crown-6)-di-iodo-thallium tetra-iodo-thallium (ZEZFAL)
2323 (JSmol) -167.3 -153.2 -229.2 41.4 41.8 Thallium(i) carbonate (Tl2CO3) (ICSD 4239)
2324 (JSmol) -42.7 -31.6 -131.3 27.3 55.6 Thallium(i) oxide(Tl2O) (ICSD 77699)
2325 (JSmol) -222.7 -212.1 -288.1 28.8 44.4 Thallium(i) sulfate (Tl2SO4) (ICSD 1005224)
2326 (JSmol) -23.2 -35.6 -133.4 41.2 42.3 Thallium(i) sulfide (Tl2S) (ICSD 59735)
2327 (JSmol) -300.1 -628.5 46.4 66.9 Trithallium(i) phosphate (Tl3PO4)