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 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 15.97 kcal/mol, for 17 solids
Average unsigned error in PM6 HoF: 196.96 kcal/mol, for 17 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1775 (JSmol) 0.0 -315.2 68.1 42.3 Barium (Ba) (ICSD 108091) bcc
1776 (JSmol) -137.3 -500.5 18.7 41.7 bis(mu-2-N,N',N',N''-Tetraisopropylguanidinato-N,N,N'',N'')-bis(h5-pentamethyl-cyclopentadienyl)-di-barium benzene solvate (YOBKEG)
1777 (JSmol) -131.0 -131.9 -182.1 12.3 1.2 Barium oxide (BaO)
1778 (JSmol) -225.8 -238.0 -507.6 17.8 66.3 Barium hydroxide (Ba(OH)2) (ICSD 56737)
1779 (JSmol) -225.8 -232.9 -512.6 12.9 74.0 Barium hydroxide (Ba(OH)2) (ICSD 92788)
1780 (JSmol) -289.9 -252.1 -274.8 4.7 72.9 Witherite (BaCO3)
1781 (JSmol) -183.6 -176.7 -422.7 10.2 56.1 Barium nitrite (Ba(NO2)2) (ICSD 29510)
1782 (JSmol) -482.4 -797.9 23.5 68.2 Ba(OH)2 3(H2O)
1783 (JSmol) -236.1 -211.9 -395.4 1.2 36.3 Barium nitrate (Ba(NO3)2) (ICSD 35495)
1784 (JSmol) -845.8 -1066.8 29.1 62.0 Barium hydroxide octahydrate (BaO10H18)
1785 (JSmol) -645.1 -843.4 7.2 45.9 Barium oxalate oxalic acid dihydrate (BAHOXH11)
1786 (JSmol) -288.9 -286.7 -305.3 23.2 1.2 Frankdicksonite (BaF2)
1787 (JSmol) -845.2 -1093.8 8.4 22.5 Diaqua-(1,10-diaza-18-crown-6)-tetrafluorosuccinato-barium (MUJBEY)
1788 (JSmol) -980.5 -1131.7 17.2 16.5 aqua-bis(hexafluoropentane-2,4-dione)-barium (KOWPOB)
1789 (JSmol) -676.0 -842.2 20.6 28.5 Barium hexafluorosilicate (BaSiF6) (ICSD 201510)
1790 (JSmol) -368.7 -687.7 11.9 17.4 bis(Tetrahydrofuran-O)-bis(bis(trimethylsilyl)amido)-barium (KILXOS)
1791 (JSmol) -616.7 -962.5 26.7 54.2 BaP2O6
1792 (JSmol) -110.0 -128.7 -291.6 17.3 80.4 Barium sulfide (BaS) (ICSD 1210822)
1793 (JSmol) -352.1 -332.2 -383.8 14.2 16.3 Barite (BaSO4)
1794 (JSmol) -263.5 -461.8 24.6 57.2 BaFCl
1795 (JSmol) -204.3 -199.4 -463.1 18.4 57.4 Barium dichloride (BaCl2) (ICSD 15705)
1796 (JSmol) -349.0 -341.9 -663.9 16.8 75.2 Barium chloride dihydrate (BaCl2 2(H2O)) (ICSD 2254)
1797 (JSmol) -254.0 -501.8 5.2 61.4 Barium chlorate (Ba(ClO3)2) (ICSD 40285)
1798 (JSmol) -818.6 -1054.2 22.1 37.0 Chloro-(18-crown-6)-triaqua-barium chloride dihydrate (LIFFIQ)
1799 (JSmol) -461.8 -711.4 9.6 41.6 (18-Crown-6)-bis(perchlorato)-barium (MIFNUL)
1800 (JSmol) -477.3 -723.3 8.8 22.2 Di-isothiocyanato-nonaoxabicyclo heptacosane)-barium dichloromethane solvate (COCLIP)
1801 (JSmol) -560.1 -735.2 19.4 53.8 Barytocalcite (CaCa(CO3)2)
1802 (JSmol) -1011.2 -1218.9 31.9 51.5 BaCaAlF7
1803 (JSmol) -904.6 -974.8 30.1 39.9 Podlesnoite (BaCa2(CO3)2F2)
1804 (JSmol) -396.7 -410.7 -606.9 10.6 31.1 Barium titanate (BaTiO3)
1805 (JSmol) -1019.1 -1117.8 15.4 10.7 Benitoite ((BaO)(TiO2)(SiO2)3)
1806 (JSmol) -345.6 -336.0 -518.5 5.2 34.1 Barium chromate (BaCrO4) (ICSD 62560)
1807 (JSmol) -700.8 -914.0 13.6 19.4 bis(15-Crown-5)-barium tetrachloro-copper (HEPWOO)
1808 (JSmol) -222.4 -254.1 9.7 3.8 tetrakis(Ethylenediamine)-barium tetraselenide ethylenediamine solvate (BINDAD10)
1809 (JSmol) -365.7 -622.8 10.3 25.4 Barium cryptate(222) tetraselenide ethylenediamine solvate (BINDEH10)
1810 (JSmol) -248.5 -425.4 22.2 60.9 BaBrF
1811 (JSmol) -181.0 -194.1 -433.0 20.6 93.9 Barium dibromide (BaBr2) (ICSD 15706)
1812 (JSmol) -326.5 -325.8 -666.9 13.1 83.8 Barium bromide dihydrate (BaBr2 2(H2O)) (ICSD 33949)
1813 (JSmol) -642.5 -923.7 30.3 51.0 Bromo-(15-crown-5)-triaqua-barium bromide monohydrate (LIFDAG)
1814 (JSmol) -722.4 -1002.9 13.2 29.1 bis(1,4,7,10,13-Pentaoxacyclopentadecane)-barium bromide dihydrate (PXCDBA)
1815 (JSmol) -512.4 -903.9 11.4 65.2 BaSbF5
1816 (JSmol) -215.9 -438.8 10.8 49.0 BaFI
1817 (JSmol) -143.9 -135.0 -364.8 8.3 70.5 Barium diiodide(BaI2) (ICSD 15707)
1818 (JSmol) -177.6 -368.1 15.2 27.8 catena-(tris(mu-2-4,4'-Bipyridine)-tetrakis(propan-1-ol)-tetra-iodo-di-barium(ii) bis(4,4'-bipyridine)) (TAQJIE)
1819 (JSmol) -199.4 -580.6 13.6 59.0 Barium iodate (Ba(IO3)2) (ICSD 23276)
1820 (JSmol) -716.4 -984.0 17.7 28.8 Aqua-(7,16-bis(2-O-hydroxyethyl-2-oxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclo-octadecane)-barium(ii) di-iodide dihydrate (VEPMUY)
1821 (JSmol) -754.6 -1490.3 24.9 46.1 catena-((mu-3-Methanol)-bis(mu-2-hydroxo)-methanol-barium methanol solvate) (GEMVOK)
1822 (JSmol) -941.9 -1552.5 31.7 67.6 Dibarium Magnesium Phosphate (Ba2MgP2O8)
1823 (JSmol) -1991.1 -2567.3 32.2 52.3 Usovite (Ba2CaMgAlF14)
1824 (JSmol) -1557.3 -2827.6 9.0 51.3 Barium ethylenediamine-tetra-acetate hydrate (BAEDTA)
1825 (JSmol) -1594.3 -2846.6 8.9 60.1 Alforsite (Ba5(PO4)3Cl)
2043 (JSmol) -378.4 -572.0 3.5 67.5 Barium tungstate (BaWO4) (ICSD 23702)