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 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: 22.24 kcal/mol, for 20 solids
Average unsigned error in PM6-D3H4 HoF: 61.91 kcal/mol, for 20 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
2328 (JSmol) -382.8 -382.6 25.0 9.2 18-Crown-6-dibromo-lead(ii) (RUMQEV)
2329 (JSmol) -353.0 -361.1 32.7 27.6 18-Crown-6-dichloro-lead(ii) (NOMJUV)
2330 (JSmol) -219.9 -240.6 -232.7 30.8 60.2 Anglesite (PbSO4) (ICSD 109432)
2331 (JSmol) -319.9 -372.4 33.9 44.9 Calcium plumbate (Ca2PbO4) (ICSD 36629)
2332 (JSmol) -281.2 -304.0 38.9 18.6 Catena-((mu-4-Ethane-1,2-disulfonato-O,O',O'',O''')-bis(mu-3-fluoro)-di-lead(ii)) (TIQGAC)
2333 (JSmol) -167.1 -185.4 -193.5 22.0 41.3 Cerussite (PbCO3)
2334 (JSmol) -506.0 -495.0 21.9 18.4 Chloro-(18-crown-6)-lead hexachloroantimony (HARBOR)
2335 (JSmol) -222.5 -265.5 -280.0 43.3 46.0 Crocoite (PbCrO4)
2336 (JSmol) -337.3 -401.2 27.8 30.9 Descloizite (PbZn(VO4)(OH))
2337 (JSmol) -24.0 9.7 -28.9 43.7 9.7 Galena (PbS)
2338 (JSmol) 0.0 36.8 -117.1 32.3 57.9 Lead (Pb) (ICSD 77863)
2339 (JSmol) -683.0 -672.5 -577.0 11.5 80.4 Lead borate (PbB4O7) (ICSD 1614467)
2340 (JSmol) -108.0 -95.8 -101.4 18.5 28.9 Lead nitrate (Pb(NO3)2) (ICSD 62698)
2341 (JSmol) -153.2 -143.6 42.4 67.9 Lead oxide hydrate (PbO2H2)
2342 (JSmol) -36.1 -760.9 28.8 97.6 Lead selenide (PbSe) (ICSD 648528)
2343 (JSmol) -273.8 -246.7 -274.3 23.4 12.0 Lead silicate (PbSiO3) (ICSD 250220)
2344 (JSmol) -16.9 -3.4 -34.3 25.7 62.9 Lead telluride (PbTe) (ICSD 648616)
2345 (JSmol) -66.6 -52.4 -59.2 25.3 52.9 Lead(ii) bromide (PbBr2)
2346 (JSmol) -85.9 -61.2 -83.3 47.6 62.2 Lead(ii) chloride (PbCl2)
2347 (JSmol) -158.7 -315.5 44.8 51.2 Lead(ii) fluoride (PbF2)
2348 (JSmol) -2.2 -41.0 28.1 19.3 Lead(iv) tetrachloride (PbCl4) (ICSD 280975)
2349 (JSmol) -225.1 -190.7 -378.5 25.5 72.3 Lead(iv) tetrafluoride (PbF4) (ICSD 16795)
2350 (JSmol) -52.3 -71.0 -87.1 41.7 19.5 Litharge (PbO)
2351 (JSmol) -66.3 -20.2 -26.3 37.2 18.6 Plattnerite (PbO2) (Rutile structure)
2352 (JSmol) -460.8 -469.1 15.0 68.2 Sodium plumbate (Na6PbO4) (ICSD 21059)
2353 (JSmol) -251.4 -263.2 -260.1 49.1 16.1 Wulfenite (PbMoO4)
2354 (JSmol) -386.6 -363.6 37.0 38.6 bis((mu-2-Tetrafluoroborato-F,F')-(nu-5-pentamethyl-cyclopentadienyl))-lead (VALVOT)
2355 (JSmol) -120.1 -174.6 31.1 66.7 catena-(3,3'-Dichlorobenzidinedi-ium bis(mu-3-chloro)-bis(mu-2-chloro)-dichloro-di-lead(ii)) (COCPAM)
2356 (JSmol) -308.8 -326.7 12.5 33.6 18-crown-6-diiodo-lead(II) (TOJPIR)
2357 (JSmol) -41.9 -33.0 -57.0 39.9 57.7 Lead(ii) iodide (PbI2)
2358 (JSmol) -81.2 -86.9 9.9 23.2 Tetramethylammonium catena(tri-iodo-lead(ii)) (CERBUW)
2359 (JSmol) -306.0 -264.5 42.7 66.1 Lead tungstate (PbWO4) (ICSD 16189)
2360 (JSmol) -480.0 -266.6 64.9 48.3 Lead tungstate (PbWO4) (ICSD 81550)
2361 (JSmol) -329.3 -330.0 -358.1 27.0 13.1 Lead orthosilicate (Pb2SiO4) (ICSD 26343)
2362 (JSmol) -350.0 -365.8 31.2 31.8 Phoenicochroite (Pb2CrO5)
2363 (JSmol) -258.7 -354.6 23.8 77.1 Phosgenite (Pb2(CO3)Cl2)
2364 (JSmol) -870.8 -693.6 15.9 17.3 bis(tris(Ethylenediamine)-cobalt(iii)) catena(bis(mu-2-chloro)-heptachloro-di-lead(ii)) chloride trihydrate (ENCOPB)
2365 (JSmol) -689.4 -732.5 5.6 15.8 catena-[heptakis(Ethylene-1,2-diammonium) bis(oxalate) hexakis(mu-2-iodo)-dodecaiodo-tetra-lead tetrahydrate] (CEWCEN)
2366 (JSmol) -172.1 -162.9 -192.6 33.7 24.3 Lead oxide (Pb3O4) (ICSD 4106)
2367 (JSmol) -620.3 -614.2 -1041.3 44.7 56.5 Lead phosphate (Pb3(PO4)2) (ICSD 14247)
2368 (JSmol) -284.9 -297.9 18.3 17.6 Trilead dihydroxide dioxide (Pb3O4H2)
2369 (JSmol) -705.1 -913.8 11.6 43.3 catena-(tetrakis(Propane-1,3-diammonium) tetrakis(mu-2-bromo)-decabromo-tri-lead(ii) dihydrate) (CAKDIB)
2370 (JSmol) -662.5 -773.2 29.1 18.5 Mimetite (Pb5As3O12Cl)
2371 (JSmol) -977.5 -1559.5 29.2 54.5 Pyromorphite (Pb5(PO4)3(Cl))
2372 (JSmol) -1037.6 -1703.7 30.6 45.1 Pyromorphite (Pb5(PO4)3(F))
2373 (JSmol) -997.2 -1596.2 21.9 58.6 Pyromorphite (Pb5(PO4)3(OH))
2374 (JSmol) -874.3 -900.3 36.4 44.2 Vanadinite (Pb5(VO4)3Cl)
2375 (JSmol) -4391.1 -.- 34.6 -.- Boleite (KPb26Ag9Cu24Cl62(OH)48)