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 52 Barium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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

Average unsigned error in PM7 HoF: 16.84 kcal/mol, for 17 solids
Average unsigned error in PM6-D3H4 HoF: 214.75 kcal/mol, for 16 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1842  (JSmol)              -485.6     -726.7       21.4   41.7   (18-Crown-6)-bis(perchlorato)-barium (MIFNUL)
  1843  (JSmol)              -481.5     -826.5       23.5   68.7   Ba(OH)2 3(H2O)
  1844  (JSmol)             -1010.1    -1230.0       32.5   51.6   BaCaAlF7
  1845  (JSmol)              -264.9     -464.0       23.5   57.4   BaFCl
  1846  (JSmol)              -614.6     -975.4       27.1   54.3   BaP2O6
  1847  (JSmol)  -352.1      -333.6     -390.3       15.1   24.4   Barite (BaSO4)
  1848  (JSmol)     0.0        77.9     -315.8       64.9   56.5   Barium (Ba) (ICSD 108091) bcc
  1849  (JSmol)              -277.8     -515.7       36.0   62.5   Barium chlorate (Ba(ClO3)2) (ICSD 40285)
  1850  (JSmol)  -349.0      -348.6     -672.5       32.8   75.5   Barium chloride dihydrate (BaCl2 2(H2O)) (ICSD 2254)
  1851  (JSmol)  -345.6      -374.6     -541.5       51.7   46.6   Barium chromate (BaCrO4) (ICSD 62560)
  1852  (JSmol)  -204.3      -201.5     -469.4       33.9   57.2   Barium dichloride (BaCl2) (ICSD 15705)
  1853  (JSmol)              -676.3     -850.7       20.7   28.5   Barium hexafluorosilicate (BaSiF6) (ICSD 201510)
  1854  (JSmol)  -225.8      -240.5     -514.3       21.3   66.3   Barium hydroxide (Ba(OH)2) (ICSD 56737)
  1855  (JSmol)  -225.8      -232.0     -520.0       13.2   74.0   Barium hydroxide (Ba(OH)2) (ICSD 92788)
  1856  (JSmol)              -846.3    -1120.4       29.9   65.2   Barium hydroxide octahydrate (BaO10H18)
  1857  (JSmol)  -236.1      -211.9     -404.4        1.4   36.6   Barium nitrate (Ba(NO3)2) (ICSD 35495)
  1858  (JSmol)  -183.6      -176.4     -430.4        9.7   55.2   Barium nitrite (Ba(NO2)2) (ICSD 29510)
  1859  (JSmol)              -651.3     -873.8       11.3   45.9   Barium oxalate oxalic acid dihydrate (BAHOXH11)
  1860  (JSmol)  -131.0      -125.8     -274.5        5.2   29.0   Barium oxide (BaO)
  1861  (JSmol)  -110.0      -129.8     -299.8       18.5   85.4   Barium sulfide (BaS) (ICSD 1210822)
  1862  (JSmol)  -396.7      -411.9     -631.9       10.6   55.5   Barium titanate (BaTiO3)
  1863  (JSmol)              -564.9     -744.9       26.6   53.8   Barytocalcite (CaCa(CO3)2)
  1864  (JSmol)             -1018.5    -1134.4       15.3   12.0   Benitoite ((BaO)(TiO2)(SiO2)3)
  1865  (JSmol)              -820.2    -1071.0       24.2   37.8   Chloro-(18-crown-6)-triaqua-barium chloride dihydrate (LIFFIQ)
  1866  (JSmol)              -481.5     -749.5        9.3   26.0   Di-isothiocyanato-nonaoxabicyclo heptacosane)-barium dichloromethane solvate (COCLIP)
  1867  (JSmol)              -845.0    -1121.4       12.1   22.4   Diaqua-(1,10-diaza-18-crown-6)-tetrafluorosuccinato-barium (MUJBEY)
  1868  (JSmol)  -288.9      -286.7     -306.9       25.6    1.2   Frankdicksonite (BaF2)
  1869  (JSmol)              -903.4     -986.8       31.8   39.9   Podlesnoite (BaCa2(CO3)2F2)
  1870  (JSmol)  -289.9      -252.2     -445.8        7.2   65.0   Witherite (BaCO3)
  1871  (JSmol)              -985.2    -1150.0       25.3   16.5   aqua-bis(hexafluoropentane-2,4-dione)-barium (KOWPOB)
  1872  (JSmol)              -701.8     -924.6       17.5   19.0   bis(15-Crown-5)-barium tetrachloro-copper (HEPWOO)
  1873  (JSmol)              -370.1     -651.8        8.1   17.3   bis(Tetrahydrofuran-O)-bis(bis(trimethylsilyl)amido)-barium (KILXOS)
  1874  (JSmol)              -125.3     -456.9       18.6   46.4   bis(mu-2-N,N',N',N''-Tetraisopropylguanidinato-N,N,N'',N'')-bis(h5-pentamethyl-cyclopentadienyl)-di-barium benzene solvate (YOBKEG)
  1875  (JSmol)              -368.7     -635.5       15.3   25.0   Barium cryptate(222) tetraselenide ethylenediamine solvate (BINDEH10)
  1876  (JSmol)              -252.3     -332.7       15.6    4.8   tetrakis(Ethylenediamine)-barium tetraselenide ethylenediamine solvate (BINDAD10)
  1877  (JSmol)              -249.4     -431.0       21.5   66.1   BaBrF
  1878  (JSmol)  -326.5      -329.4     -669.8       31.4   84.4   Barium bromide dihydrate (BaBr2 2(H2O)) (ICSD 33949)
  1879  (JSmol)  -181.0      -192.2     -394.8       22.4   93.1   Barium dibromide (BaBr2) (ICSD 15706)
  1880  (JSmol)              -655.6     -920.0       24.7   51.8   Bromo-(15-crown-5)-triaqua-barium bromide monohydrate (LIFDAG)
  1881  (JSmol)              -724.9    -1011.7       21.0   31.5   bis(1,4,7,10,13-Pentaoxacyclopentadecane)-barium bromide dihydrate (PXCDBA)
  1882  (JSmol)              -515.9     -911.9       14.4   65.4   BaSbF5
  1883  (JSmol)              -215.4     -442.2       19.8   48.7   BaFI
  1884  (JSmol)              -721.2     -993.8       18.2   29.4   Aqua-(7,16-bis(2-O-hydroxyethyl-2-oxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclo-octadecane)-barium(ii) di-iodide dihydrate (VEPMUY)
  1885  (JSmol)  -143.9      -132.7        -.-        8.3    -.-   Barium diiodide(BaI2) (ICSD 15707)
  1886  (JSmol)              -192.8     -589.5       24.4   59.2   Barium iodate (Ba(IO3)2) (ICSD 23276)
  1887  (JSmol)              -187.4     -405.4       21.9   27.5   catena-(tris(mu-2-4,4'-Bipyridine)-tetrakis(propan-1-ol)-tetra-iodo-di-barium(ii) bis(4,4'-bipyridine)) (TAQJIE)
  1888  (JSmol)              -941.6    -1570.1       31.8   68.0   Dibarium Magnesium Phosphate (Ba2MgP2O8)
  1889  (JSmol)             -1998.3    -2595.4       35.2   52.3   Usovite (Ba2CaMgAlF14)
  1890  (JSmol)              -780.4    -1500.8       27.4   52.8   catena-((mu-3-Methanol)-bis(mu-2-hydroxo)-methanol-barium methanol solvate) (GEMVOK)
  1891  (JSmol)             -1555.8    -2900.9       11.3   51.6   Barium ethylenediamine-tetra-acetate hydrate (BAEDTA)
  1892  (JSmol)             -1589.6    -2889.3        8.5   61.3   Alforsite (Ba5(PO4)3Cl)
  2111  (JSmol)              -379.0     -578.8        8.4   71.8   Barium tungstate (BaWO4) (ICSD 23702)