Time stamp: Sun Jul 12 17:28:18 2020 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: 11.24 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 
  2295  (JSmol)              -189.9     -186.0       27.4   52.4   Dichloro-(18-crown-6)-thallium tetrachloro-thallate (XORQIE)
  2296  (JSmol)              -526.4     -885.9       15.3   56.6   Potassium hexafluorothallate(iii) (K3TlF6) (ICSD 19068)
  2297  (JSmol)              -527.9     -771.8       54.9   49.5   Rubidium hexafluorothallate(iii) (Rb3TlF6) (ICSD 19075)
  2298  (JSmol)     0.0        -1.5      -90.2       47.5   67.3   Thallium (Tl) (ICSD 52525) hcp
  2299  (JSmol)   -48.8       -50.2      -67.3       36.4   74.9   Thallium chloride (TlCl)
  2300  (JSmol)              -401.7     -444.8       21.1   34.5   Thallium hexafluoroarsenate (TlAsF6) (ICSD 417954)
  2301  (JSmol)              -426.5     -669.6        9.1   57.6   Thallium tetrafluoroaluminate (TlAlF4)
  2302  (JSmol)   -41.4       -31.1      -44.6       35.8   67.4   Thallium(i) bromide (TlBr) (ICSD 541941)
  2303  (JSmol)   -77.6       -62.6     -119.4       35.9   41.0   Thallium(i) fluoride (TlF) (ICSD 90992)
  2304  (JSmol)   -58.3       -45.3     -103.8       27.8   59.1   Thallium(i) nitrate (TlNO3)
  2305  (JSmol)               -30.2      -73.0       35.9   76.8   Thallium(i) tetrabromothallate(iii) (Tl2Br4) (ICSD 14216)
  2306  (JSmol)               -60.6      -42.9       56.5   54.2   Thallium(i) tetrachlorothallate(iii) (Tl2Cl4) (ICSD 4031)
  2307  (JSmol)   -75.3       -57.0      -35.9       16.8   48.5   Thallium(iii) trichloride (TlCl3) (ICSD 1300751)
  2308  (JSmol)               -94.8     -129.0       49.2   45.3   Thallium(iii) trifluoride (TlF3) (ICSD 10365)
  2309  (JSmol)              -599.5     -578.0       13.6   45.8   bis(15-Crown-5)-rubidium tetrabromo-thallium (HEWNAY)
  2310  (JSmol)              -153.1      -86.6       28.4   47.7   bis(Diamino-3-pyridinium) pentachloro thallium (PEVXEU)
  2311  (JSmol)              -445.3     -606.8       25.5   35.2   bis(2,2,2-Crypt-potassium) dithallium-ditellurium ethylenediamine solvate (BAKYIV)
  2312  (JSmol)             -1272.3    -1798.7       33.6   34.7   bis(Mesitylene)-thallium tetrateflate-boron (FIVCOC)
  2313  (JSmol)   -29.6       -15.5      -76.2       14.6   69.8   Thallium(i) iodide (TlI) (ICSD 61520)
  2314  (JSmol)              -127.0     -179.2       25.0   29.4   (18-Crown-6)-di-iodo-thallium tetra-iodo-thallium (ZEZFAL)
  2315  (JSmol)  -167.3      -153.5     -229.2       41.3   41.8   Thallium(i) carbonate (Tl2CO3) (ICSD 4239)
  2316  (JSmol)   -42.7       -32.1     -131.3       27.5   55.6   Thallium(i) oxide(Tl2O) (ICSD 77699)
  2317  (JSmol)  -222.7      -210.4     -288.1       28.3   44.4   Thallium(i) sulfate (Tl2SO4) (ICSD 1005224)
  2318  (JSmol)   -23.2       -36.5     -133.4       41.1   42.3   Thallium(i) sulfide (Tl2S) (ICSD 59735)
  2319  (JSmol)              -300.2     -628.5       46.3   66.9   Trithallium(i) phosphate (Tl3PO4)