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 48 Lead-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

(All solids - Periodic Table - Home - Accuracy - Manual)

Average unsigned error in PM7 HoF: 22.50 kcal/mol, for 20 solids
Average unsigned error in PM6-D3H4 HoF: 61.90 kcal/mol, for 20 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  2320  (JSmol)              -378.6     -382.1       25.0   11.5   18-Crown-6-dibromo-lead(ii) (RUMQEV)
  2321  (JSmol)              -353.0     -360.8       32.7   27.7   18-Crown-6-dichloro-lead(ii) (NOMJUV)
  2322  (JSmol)  -219.9      -241.0     -232.6       29.6   60.2   Anglesite (PbSO4) (ICSD 109432)
  2323  (JSmol)              -319.9     -372.4       34.0   44.9   Calcium plumbate (Ca2PbO4) (ICSD 36629)
  2324  (JSmol)              -280.3     -303.9       38.9   17.9   Catena-((mu-4-Ethane-1,2-disulfonato-O,O',O'',O''')-bis(mu-3-fluoro)-di-lead(ii)) (TIQGAC)
  2325  (JSmol)  -167.1      -185.2     -193.5       21.9   41.3   Cerussite (PbCO3)
  2326  (JSmol)              -505.8     -495.0       21.9   18.5   Chloro-(18-crown-6)-lead hexachloroantimony (HARBOR)
  2327  (JSmol)  -222.5      -261.2     -280.0       40.3   46.0   Crocoite (PbCrO4)
  2328  (JSmol)              -337.7     -401.1       27.8   31.0   Descloizite (PbZn(VO4)(OH))
  2329  (JSmol)   -24.0         9.9      -28.9       42.8    9.6   Galena (PbS)
  2330  (JSmol)     0.0        36.8     -116.8       32.1   58.0   Lead (Pb) (ICSD 77863)
  2331  (JSmol)  -683.0      -668.0     -577.0       11.5   80.4   Lead borate (PbB4O7) (ICSD 1614467)
  2332  (JSmol)  -108.0       -95.7     -101.4       18.5   28.9   Lead nitrate (Pb(NO3)2) (ICSD 62698)
  2333  (JSmol)              -148.5     -142.9       37.2   67.3   Lead oxide hydrate (PbO2H2)
  2334  (JSmol)               -35.9     -727.4       28.7   97.2   Lead selenide (PbSe) (ICSD 648528)
  2335  (JSmol)  -273.8      -246.7     -274.3       23.4   12.0   Lead silicate (PbSiO3) (ICSD 250220)
  2336  (JSmol)   -16.9        -3.7      -34.3       25.7   62.9   Lead telluride (PbTe) (ICSD 648616)
  2337  (JSmol)   -66.6       -51.8      -59.2       25.0   52.9   Lead(ii) bromide (PbBr2)
  2338  (JSmol)   -85.9       -60.8      -82.7       47.3   62.0   Lead(ii) chloride (PbCl2)
  2339  (JSmol)  -158.7      -212.6     -315.5       44.9   51.3   Lead(ii) fluoride (PbF2)
  2340  (JSmol)                -1.1      -41.0       28.3   19.3   Lead(iv) tetrachloride (PbCl4) (ICSD 280975)
  2341  (JSmol)  -225.1      -190.8     -378.5       24.6   72.3   Lead(iv) tetrafluoride (PbF4) (ICSD 16795)
  2342  (JSmol)   -52.3       -70.9      -87.1       41.7   19.7   Litharge (PbO)
  2343  (JSmol)   -66.3       -20.3      -26.3       37.1   18.6   Plattnerite (PbO2) (Rutile structure)
  2344  (JSmol)              -461.0     -462.7       15.1   67.3   Sodium plumbate (Na6PbO4) (ICSD 21059)
  2345  (JSmol)  -251.4      -258.1     -260.1       44.4   16.0   Wulfenite (PbMoO4)
  2346  (JSmol)              -386.5     -363.5       37.0   38.6   bis((mu-2-Tetrafluoroborato-F,F')-(nu-5-pentamethyl-cyclopentadienyl))-lead (VALVOT)
  2347  (JSmol)              -118.5     -174.6       31.1   66.7   catena-(3,3'-Dichlorobenzidinedi-ium bis(mu-3-chloro)-bis(mu-2-chloro)-dichloro-di-lead(ii)) (COCPAM)
  2348  (JSmol)              -304.3     -326.0       12.6   32.8   18-crown-6-diiodo-lead(II) (TOJPIR)
  2349  (JSmol)   -41.9       -32.0      -57.0       39.9   57.7   Lead(ii) iodide (PbI2)
  2350  (JSmol)               -76.9      -80.9        9.9   26.1   Tetramethylammonium catena(tri-iodo-lead(ii)) (CERBUW)
  2351  (JSmol)              -306.0     -264.5       42.7   66.1   Lead tungstate (PbWO4) (ICSD 16189)
  2352  (JSmol)              -315.6     -266.6       33.9   48.3   Lead tungstate (PbWO4) (ICSD 81550)
  2353  (JSmol)  -329.3      -329.5     -358.1       26.9   13.1   Lead orthosilicate (Pb2SiO4) (ICSD 26343)
  2354  (JSmol)              -350.0     -365.8       31.2   31.8   Phoenicochroite (Pb2CrO5)
  2355  (JSmol)              -257.5     -354.6       23.3   77.1   Phosgenite (Pb2(CO3)Cl2)
  2356  (JSmol)              -874.0     -694.8       16.0   17.5   bis(tris(Ethylenediamine)-cobalt(iii)) catena(bis(mu-2-chloro)-heptachloro-di-lead(ii)) chloride trihydrate (ENCOPB)
  2357  (JSmol)              -691.6     -727.4        5.6   11.4   catena-[heptakis(Ethylene-1,2-diammonium) bis(oxalate) hexakis(mu-2-iodo)-dodecaiodo-tetra-lead tetrahydrate] (CEWCEN)
  2358  (JSmol)  -172.1      -162.9     -192.5       33.6   24.2   Lead oxide (Pb3O4) (ICSD 4106)
  2359  (JSmol)  -620.3      -605.0    -1041.1       24.6   56.7   Lead phosphate (Pb3(PO4)2) (ICSD 14247)
  2360  (JSmol)              -284.0     -298.0       18.2   17.5   Trilead dihydroxide dioxide (Pb3O4H2)
  2361  (JSmol)              -697.2     -905.0       11.8   45.5   catena-(tetrakis(Propane-1,3-diammonium) tetrakis(mu-2-bromo)-decabromo-tri-lead(ii) dihydrate) (CAKDIB)
  2362  (JSmol)              -662.3     -773.2       29.1   18.5   Mimetite (Pb5As3O12Cl)
  2363  (JSmol)              -976.2    -1559.5       29.2   54.5   Pyromorphite (Pb5(PO4)3(Cl))
  2364  (JSmol)             -1035.9    -1703.7       30.6   45.1   Pyromorphite (Pb5(PO4)3(F))
  2365  (JSmol)              -995.3    -1596.5       22.0   58.7   Pyromorphite (Pb5(PO4)3(OH))
  2366  (JSmol)              -874.0     -900.3       36.3   44.2   Vanadinite (Pb5(VO4)3Cl)
  2367  (JSmol)             -4394.4        -.-       31.2    -.-   Boleite (KPb26Ag9Cu24Cl62(OH)48)