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 53 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: 17.02 kcal/mol, for 17 solids
Average unsigned error in PM6-D3H4 HoF: 218.80 kcal/mol, for 16 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1849 (JSmol) -489.2 -726.8 21.4 41.6 (18-Crown-6)-bis(perchlorato)-barium (MIFNUL)
1850 (JSmol) -479.5 -824.3 23.7 68.7 Ba(OH)2 3(H2O)
1851 (JSmol) -1010.4 -1230.0 32.5 51.6 BaCaAlF7
1852 (JSmol) -264.8 -464.0 25.0 57.4 BaFCl
1853 (JSmol) -614.8 -975.4 27.1 54.3 BaP2O6
1854 (JSmol) -352.1 -333.2 -390.5 13.5 23.6 Barite (BaSO4)
1855 (JSmol) 0.0 -315.8 64.9 56.5 Barium (Ba) (ICSD 108091) bcc
1856 (JSmol) -293.2 -515.7 41.1 62.4 Barium chlorate (Ba(ClO3)2) (ICSD 40285)
1857 (JSmol) -349.0 -348.4 -672.4 33.3 75.4 Barium chloride dihydrate (BaCl2 2(H2O)) (ICSD 2254)
1858 (JSmol) -345.6 -379.7 -541.5 52.3 46.5 Barium chromate (BaCrO4) (ICSD 62560)
1859 (JSmol) -204.3 -204.9 -469.4 41.7 57.2 Barium dichloride (BaCl2) (ICSD 15705)
1860 (JSmol) -287.0 -306.9 22.5 7.6 Barium difluoride (BaF2) (ICSD 41649)
1861 (JSmol) -675.2 -850.7 20.7 28.6 Barium hexafluorosilicate (BaSiF6) (ICSD 201510)
1862 (JSmol) -225.8 -240.4 -514.2 21.2 66.3 Barium hydroxide (Ba(OH)2) (ICSD 56737)
1863 (JSmol) -225.8 -232.1 -519.6 13.2 74.0 Barium hydroxide (Ba(OH)2) (ICSD 92788)
1864 (JSmol) -847.8 -1120.2 29.4 65.4 Barium hydroxide octahydrate (BaO10H18)
1865 (JSmol) -236.1 -211.9 -404.4 1.4 36.6 Barium nitrate (Ba(NO3)2) (ICSD 35495)
1866 (JSmol) -183.6 -176.7 -430.5 9.7 55.2 Barium nitrite (Ba(NO2)2) (ICSD 29510)
1867 (JSmol) -650.5 -873.6 11.4 46.3 Barium oxalate oxalic acid dihydrate (BAHOXH11)
1868 (JSmol) -131.0 -126.4 -336.7 4.9 56.3 Barium oxide (BaO)
1869 (JSmol) -110.0 -127.1 -299.9 18.3 85.5 Barium sulfide (BaS) (ICSD 1210822)
1870 (JSmol) -396.7 -412.7 -632.0 10.6 55.5 Barium titanate (BaTiO3)
1871 (JSmol) -565.2 -744.9 26.6 53.8 Barytocalcite (CaCa(CO3)2)
1872 (JSmol) -1018.8 -1134.4 15.3 12.0 Benitoite ((BaO)(TiO2)(SiO2)3)
1873 (JSmol) -819.5 -1073.4 24.2 38.9 Chloro-(18-crown-6)-triaqua-barium chloride dihydrate (LIFFIQ)
1874 (JSmol) -482.2 -749.5 9.3 25.9 Di-isothiocyanato-nonaoxabicyclo heptacosane)-barium dichloromethane solvate (COCLIP)
1875 (JSmol) -847.0 -1121.0 12.1 22.8 Diaqua-(1,10-diaza-18-crown-6)-tetrafluorosuccinato-barium (MUJBEY)
1876 (JSmol) -288.9 -287.0 -306.9 25.5 1.3 Frankdicksonite (BaF2)
1877 (JSmol) -904.9 -986.8 31.7 39.9 Podlesnoite (BaCa2(CO3)2F2)
1878 (JSmol) -289.9 -251.6 -448.4 8.2 65.9 Witherite (BaCO3)
1879 (JSmol) -987.9 -1150.1 25.3 16.8 aqua-bis(hexafluoropentane-2,4-dione)-barium (KOWPOB)
1880 (JSmol) -703.7 -925.6 17.3 19.5 bis(15-Crown-5)-barium tetrachloro-copper (HEPWOO)
1881 (JSmol) -370.2 -653.0 8.2 18.6 bis(Tetrahydrofuran-O)-bis(bis(trimethylsilyl)amido)-barium (KILXOS)
1882 (JSmol) -125.4 -457.4 18.6 46.9 bis(mu-2-N,N',N',N''-Tetraisopropylguanidinato-N,N,N'',N'')-bis(h5-pentamethyl-cyclopentadienyl)-di-barium benzene solvate (YOBKEG)
1883 (JSmol) -369.7 -636.5 15.3 26.5 Barium cryptate(222) tetraselenide ethylenediamine solvate (BINDEH10)
1884 (JSmol) -247.8 -322.9 15.4 4.8 tetrakis(Ethylenediamine)-barium tetraselenide ethylenediamine solvate (BINDAD10)
1885 (JSmol) -248.8 -431.1 21.5 66.2 BaBrF
1886 (JSmol) -326.5 -329.7 -670.1 31.4 84.3 Barium bromide dihydrate (BaBr2 2(H2O)) (ICSD 33949)
1887 (JSmol) -181.0 -193.2 -394.8 22.4 93.1 Barium dibromide (BaBr2) (ICSD 15706)
1888 (JSmol) -661.6 -920.3 24.7 52.1 Bromo-(15-crown-5)-triaqua-barium bromide monohydrate (LIFDAG)
1889 (JSmol) -727.7 -1012.0 21.0 31.5 bis(1,4,7,10,13-Pentaoxacyclopentadecane)-barium bromide dihydrate (PXCDBA)
1890 (JSmol) -515.6 -911.8 14.7 65.3 BaSbF5
1891 (JSmol) -216.4 -442.2 19.8 48.7 BaFI
1892 (JSmol) -721.2 -993.6 18.2 29.7 Aqua-(7,16-bis(2-O-hydroxyethyl-2-oxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclo-octadecane)-barium(ii) di-iodide dihydrate (VEPMUY)
1893 (JSmol) -143.9 -132.1 -.- 8.3 -.- Barium diiodide(BaI2) (ICSD 15707)
1894 (JSmol) -207.3 -589.5 42.5 59.2 Barium iodate (Ba(IO3)2) (ICSD 23276)
1895 (JSmol) -187.2 -405.6 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)
1896 (JSmol) -943.4 -1570.1 31.8 68.0 Dibarium Magnesium Phosphate (Ba2MgP2O8)
1897 (JSmol) -1998.3 -2595.4 35.2 52.3 Usovite (Ba2CaMgAlF14)
1898 (JSmol) -782.4 -1499.4 27.4 52.8 catena-((mu-3-Methanol)-bis(mu-2-hydroxo)-methanol-barium methanol solvate) (GEMVOK)
1899 (JSmol) -1557.0 -2897.3 11.2 51.5 Barium ethylenediamine-tetra-acetate hydrate (BAEDTA)
1900 (JSmol) -1589.9 -2889.9 8.4 61.3 Alforsite (Ba5(PO4)3Cl)
2119 (JSmol) -379.5 -578.8 7.9 71.8 Barium tungstate (BaWO4) (ICSD 23702)