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 58 Boron-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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

Average unsigned error in PM7 HoF: 9.10 kcal/mol, for 20 solids
Average unsigned error in PM6-D3H4 HoF: 25.32 kcal/mol, for 20 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
     4  (JSmol)     0.0        -4.1       -9.0        4.5   33.8   Boron (B)
     5  (JSmol)   -45.6       -34.1      -38.4       41.1   71.0   Lithium borohydride (XIHFAW)
    49  (JSmol)   -60.8       -58.1      -76.9       14.1    2.9   Boron Nitride (BN)
    50  (JSmol)               -47.8      -34.4       10.2   42.4   BH3NH3
    54  (JSmol)   -34.1       -44.6      -25.6       18.9   22.0   (Trimethylamine)-borane (ZZZVPE02)
    55  (JSmol)   -67.9       -74.3      -44.5       31.4   25.9   Aminetrimethylborane (RIJHIB)
   116  (JSmol)               -88.0      -41.3       19.8   16.8   Aqua-tris(2-((dimethylamino)methyl)phenyl)borane (QEVYEV)
   126  (JSmol)  -191.9      -189.3     -188.6       16.7   16.2   Metaboric acid (HBO2) (ICSD 280303)
   127  (JSmol)  -191.9      -197.4     -196.7        6.2    4.2   Metaboric acid (cubic) (HBO2) (ICSD 280304)
   128  (JSmol)  -246.7      -276.7     -263.8        4.8   10.6   Lithium metaborate (LiBO2) (ICSD 34256)
   172  (JSmol)  -261.5      -256.0     -254.0       13.6   17.3   Orthoboric acid
   173  (JSmol)  -304.4      -311.9     -295.2       23.3   30.2   Boron oxide (B2O3) (ICSD 16021)
   221  (JSmol)              -198.2     -186.8       16.2   23.5   III (QAMTAZ)
   324  (JSmol)              -277.2     -272.4        7.0   30.3   Boron trifluoride (BF3) (ICSD 20904)
   325  (JSmol)  -323.6      -320.4     -312.2       21.5   23.8   Ammonia - boron trifluoride (NH3BF3) (ICSD 94885)
   335  (JSmol)   -45.9       -68.2       22.1       63.6   89.8   Sodium borohydride (NaBH4) (ICSD 1621293)
   340  (JSmol)  -233.5      -230.9     -250.3        8.1   47.9   Sodium metaborate (NaBO2) (ICSD 34645)
   348  (JSmol)  -440.9      -453.0     -477.7       30.1   19.3   Sodium tetrafluoroborate (NaBF4) (ICSD 36067)
   353  (JSmol)  -786.6      -789.3     -835.3        9.9   31.1   Sodium tetraborate (Na2B4O7) (ICSD 2040)
   355  (JSmol)             -1039.3     -748.4       27.0   64.7   Kernite (Na2B4O7 4(H2O))
   356  (JSmol)             -1490.8    -1431.7       16.7   82.1   Borax (Na2B4O7 10(H2O))
   554  (JSmol)             -1306.3    -1248.3       26.5   23.9   Sulfoborite (Mg3SO4(B(OH)4)2(OH)F)
   570  (JSmol)   -57.5       -63.8      -73.0       29.0   19.7   Boron sulfide (B2S3) (ICSD 653676)
   581  (JSmol)               -33.1      -32.0       27.0   19.9   Boron chloride (B8Cl8) (ICSD 43258)
   618  (JSmol)             -1695.7    -1563.4       10.4    2.5   Boracite (MgO)5(MgCl2)(B2O3)7
   646  (JSmol)              -112.1      -96.9       26.9   20.7   Boron trichloride (BCl3) (ICSD 27869)
   650  (JSmol)               -90.9      -69.8       23.5   17.9   B4Cl4 (ICSD 27872)
   658  (JSmol)              -715.8     -662.1       24.9   22.3   [H(CH3OH)3(+)][CHB11Cl11(-)]
   659  (JSmol)              -734.9     -671.5       25.7   24.9   [H7O3(+)][CHB11Cl11(-)]
   660  (JSmol)              -808.8     -739.6       26.1   20.8   [H9O4(+)][CHB11Cl11(-)]
   664  (JSmol)   -54.3       -42.6        1.9       38.1   78.8   Potassium borohydride (KBH4) (ICSD 99264)
   671  (JSmol)  -234.6      -218.4     -254.0       11.6   10.4   Potassium metaborate KBO2) (ICSD 1000173)
   730  (JSmol)              -838.7     -836.8       16.5    6.7   Colemanite (Ca2B6O11 5(H2O))
   735  (JSmol)             -1636.4        -.-       19.0    -.-   Ulexite ((Na2O)(CaO)2(B2O3)5(H2O)16)
   740  (JSmol)              -603.8     -565.1       16.0   17.2   Datolite (CaBSiO4(OH))
   742  (JSmol)              -978.4     -891.9       10.5   28.6   Danburite ((CaO)(B2O3)(SiO2)2)
   768  (JSmol)             -1231.0    -1236.9       16.5   12.2   Parahilgardite ((CaO)2(B2O3)5(Na2O)(H2O)2)
   857  (JSmol)               185.9      183.0       16.5   12.7   hexakis(6-Isocyanoazulene-C)-chromium tetrafluoroborate (GUZCOT)
  1012  (JSmol)              -292.6     -306.7       31.2   36.4   mu-2-(h5,h5-Cyclopentadienyl)-bis((h5-cyclopentadienyl)-nickel(ii)) tetrafluoroborate (TCPNIB10)
  1026  (JSmol)              -848.9     -746.2        8.7   30.1   bis(Ethylenediamine) copper(ii) bis(tetrafluoroborate) (CUTFBE10)
  1122  (JSmol)              -100.1       40.3        4.5    -.-   Boron arsenide (BAs)-Sphalerite
  1227  (JSmol)               -79.0      -77.8       40.0   46.6   Boron tribromide (BBr3) (ICSD 24727)
  1270  (JSmol)  -232.1      -235.8     -210.7       43.9   51.8   Rubidium metaborate (RbBO2) (ICSD 1005205)
  1405  (JSmol)              -444.2     -474.5       14.0   15.9   p-Cycloheptatrienylium-tricarbonyl-molybdenum(0) tetrafluoroborate (CYHMOC10)
  1422  (JSmol)              -893.2     -723.5       20.4   30.1   bis(1,4,7-Trithiacyclononane-S,S',S'')-technetium bis(tetrafluoroborate) acetonitrile solvate (WACXIH)
  1459  (JSmol)              -396.3     -201.3       15.4   66.7   tris(mu-2-Chloro)-bis((h5-pentamethylcyclopentadienyl)-rhodium(iii)) tetrafluoroborate (ASUKOO)
  1472  (JSmol)              -734.7     -642.7       23.3   21.8   Tetrakis(Acetonitrile)-palladium(ii) bis(tetrafluoroborate) (KUXSIF)
  1505  (JSmol)              -277.5     -538.8       44.4   84.2   bis(Cyclo-octadiene)-silver(i) tetrafluoroborate (OCDAGB)
  1575  (JSmol)              -829.9     -760.4       23.9   20.1   catena-(Di-rubidium (mu-10-dihydrogen tetraphosphatodiborate)-di-indium) (MEQXAI)
  1578  (JSmol)              -387.0     -345.0       32.5   13.8   (Pentamethyl-cyclopentadienyl)-tin tetrafluoroborate (PMCPSN10)
  1668  (JSmol)             -1240.8    -1191.3       17.1   20.8   Tetramethylammonium tetrakis(pentafluorotelluryloxy)borate (CIGFEE)
  1745  (JSmol)               -10.1      -32.1        5.9   35.7   Boron triiodide (BI3) (ICSD 173375)
  1948  (JSmol)               459.1      149.5       14.9   12.5   Eu Complex Sparkle (EGOBEH)
  2052  (JSmol)              -518.9     -596.3       28.6    -.-   tetrakis(Tetrahydroborato)-hafnium (FUZVOL)
  2061  (JSmol)              -481.9     -483.9       29.2   33.1   Difluoropermethyltantalocene tetrafluoroborate (BAZNIZ)
  2312  (JSmol)             -1272.3    -1798.7       33.6   34.7   bis(Mesitylene)-thallium tetrateflate-boron (FIVCOC)
  2331  (JSmol)  -683.0      -668.0     -577.0       11.5   80.4   Lead borate (PbB4O7) (ICSD 1614467)
  2346  (JSmol)              -386.5     -363.5       37.0   38.6   bis((mu-2-Tetrafluoroborato-F,F')-(nu-5-pentamethyl-cyclopentadienyl))-lead (VALVOT)