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 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 8.65 kcal/mol, for 20 solids
Average unsigned error in PM6 HoF: 24.16 kcal/mol, for 20 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
4 (JSmol) 0.0 -4.9 -8.2 5.7 32.8 Boron (B)
5 (JSmol) -45.6 -31.3 -63.1 29.4 64.5 Lithium borohydride (XIHFAW)
49 (JSmol) -60.8 -58.4 -75.5 14.5 3.1 Boron Nitride (BN)
50 (JSmol) -48.2 -40.8 10.2 25.2 BH3NH3
52 (JSmol) -34.1 -46.6 -36.4 18.9 21.1 (Trimethylamine)-borane (ZZZVPE02)
53 (JSmol) -67.9 -75.7 -60.3 30.2 24.8 Aminetrimethylborane (RIJHIB)
107 (JSmol) -88.3 -39.4 13.4 16.2 Aqua-tris(2-((dimethylamino)methyl)phenyl)borane (QEVYEV)
116 (JSmol) -191.9 -198.2 -188.5 6.1 4.8 Metaboric acid (cubic) (HBO2) (ICSD 280304)
117 (JSmol) -191.9 -189.4 -182.4 10.1 15.4 Metaboric acid (HBO2) (ICSD 280303)
118 (JSmol) -246.7 -278.0 -259.2 5.2 10.7 Lithium metaborate (LiBO2) (ICSD 34256)
159 (JSmol) -261.5 -252.5 -238.4 5.5 16.3 Orthoboric acid
160 (JSmol) -304.4 -312.0 -291.9 23.3 30.2 Boron oxide (B2O3) (ICSD 16021)
201 (JSmol) -194.4 -142.8 11.4 17.5 III (QAMTAZ)
285 (JSmol) -277.8 -270.9 6.2 31.9 Boron trifluoride (BF3) (ICSD 20904)
286 (JSmol) -323.6 -318.8 -314.9 30.9 28.9 Ammonia - boron trifluoride (NH3BF3) (ICSD 94885)
296 (JSmol) -45.9 -44.4 18.6 6.0 90.0 Sodium borohydride (NaBH4) (ICSD 1621293)
301 (JSmol) -233.5 -232.5 -245.2 5.3 48.1 Sodium metaborate (NaBO2) (ICSD 34645)
309 (JSmol) -440.9 -454.5 -472.4 28.7 19.3 Sodium tetrafluoroborate (NaBF4) (ICSD 36067)
314 (JSmol) -786.6 -790.7 -825.9 8.9 31.1 Sodium tetraborate (Na2B4O7) (ICSD 2040)
316 (JSmol) -1035.5 -702.5 20.7 60.5 Kernite (Na2B4O7 4(H2O))
317 (JSmol) -1480.5 -1379.9 16.1 69.9 Borax (Na2B4O7 10(H2O))
507 (JSmol) -1303.9 -1176.7 24.8 21.0 Sulfoborite (Mg3SO4(B(OH)4)2(OH)F)
521 (JSmol) -57.5 -64.3 -67.1 5.8 19.2 Boron sulfide (B2S3) (ICSD 653676)
532 (JSmol) -35.6 -30.4 21.8 20.8 Boron chloride (B8Cl8) (ICSD 43258)
563 (JSmol) -1699.3 -1539.6 9.6 2.8 Boracite (MgO)5(MgCl2)(B2O3)7
584 (JSmol) -112.8 -93.3 26.7 20.7 Boron trichloride (BCl3) (ICSD 27869)
588 (JSmol) -92.2 -63.9 23.5 17.9 B4Cl4 (ICSD 27872)
593 (JSmol) -717.8 -655.4 13.7 24.7 [H7O3(+)][CHB11Cl11(-)]
594 (JSmol) -706.8 -638.3 19.1 20.1 [H(CH3OH)3(+)][CHB11Cl11(-)]
595 (JSmol) -801.3 -722.3 19.5 20.8 [H9O4(+)][CHB11Cl11(-)]
598 (JSmol) -54.3 -44.2 -0.7 41.0 77.8 Potassium borohydride (KBH4) (ICSD 99264)
605 (JSmol) -234.6 -219.2 -251.3 13.4 10.7 Potassium metaborate KBO2) (ICSD 1000173)
665 (JSmol) -831.7 -800.6 7.8 7.7 Colemanite (Ca2B6O11 5(H2O))
670 (JSmol) -1627.9 -1516.6 17.5 23.2 Ulexite ((Na2O)(CaO)2(B2O3)5(H2O)16)
675 (JSmol) -605.4 -552.8 15.0 18.7 Datolite (CaBSiO4(OH))
677 (JSmol) -978.3 -875.7 8.6 28.5 Danburite ((CaO)(B2O3)(SiO2)2)
703 (JSmol) -1229.0 -1205.3 13.6 10.3 Parahilgardite ((CaO)2(B2O3)5(Na2O)(H2O)2)
792 (JSmol) 197.6 272.7 16.2 14.8 hexakis(6-Isocyanoazulene-C)-chromium tetrafluoroborate (GUZCOT)
947 (JSmol) -290.8 -291.7 39.3 36.4 mu-2-(h5,h5-Cyclopentadienyl)-bis((h5-cyclopentadienyl)-nickel(ii)) tetrafluoroborate (TCPNIB10)
965 (JSmol) -846.6 -746.4 14.8 30.1 bis(Ethylenediamine) copper(ii) bis(tetrafluoroborate) (CUTFBE10)
1055 (JSmol) -99.8 48.1 11.8 99.9 Boron arsenide (BAs)-Sphalerite
1159 (JSmol) -79.0 -72.6 38.7 46.5 Boron tribromide (BBr3) (ICSD 24727)
1200 (JSmol) -232.1 -237.0 -208.5 44.8 51.6 Rubidium metaborate (RbBO2) (ICSD 1005205)
1325 (JSmol) -443.5 -454.8 11.1 15.4 p-Cycloheptatrienylium-tricarbonyl-molybdenum(0) tetrafluoroborate (CYHMOC10)
1356 (JSmol) -895.8 -719.6 21.5 29.8 bis(1,4,7-Trithiacyclononane-S,S',S'')-technetium bis(tetrafluoroborate) acetonitrile solvate (WACXIH)
1393 (JSmol) -403.4 -227.9 16.2 66.4 tris(mu-2-Chloro)-bis((h5-pentamethylcyclopentadienyl)-rhodium(iii)) tetrafluoroborate (ASUKOO)
1399 (JSmol) -732.1 -639.6 18.3 21.6 Tetrakis(Acetonitrile)-palladium(ii) bis(tetrafluoroborate) (KUXSIF)
1439 (JSmol) -271.9 -584.5 51.6 84.3 bis(Cyclo-octadiene)-silver(i) tetrafluoroborate (OCDAGB)
1509 (JSmol) -831.6 -746.3 23.9 20.2 catena-(Di-rubidium (mu-10-dihydrogen tetraphosphatodiborate)-di-indium) (MEQXAI)
1518 (JSmol) -384.4 -356.5 23.9 13.0 (Pentamethyl-cyclopentadienyl)-tin tetrafluoroborate (PMCPSN10)
1602 (JSmol) -1237.3 -1178.6 11.7 27.1 Tetramethylammonium tetrakis(pentafluorotelluryloxy)borate (CIGFEE)
1676 (JSmol) -18.1 -26.5 6.0 35.8 Boron triiodide (BI3) (ICSD 173375)
1879 (JSmol) 463.0 209.0 9.3 13.6 Eu Complex Sparkle (EGOBEH)
1972 (JSmol) -518.5 -804.5 28.4 96.1 tetrakis(Tetrahydroborato)-hafnium (FUZVOL)
1992 (JSmol) -484.1 -504.8 28.7 28.3 Difluoropermethyltantalocene tetrafluoroborate (BAZNIZ)
2244 (JSmol) -1222.9 -1783.5 7.8 32.8 bis(Mesitylene)-thallium tetrateflate-boron (FIVCOC)
2258 (JSmol) -683.0 -670.7 -570.3 11.6 80.4 Lead borate (PbB4O7) (ICSD 1614467)
2261 (JSmol) -384.5 -376.0 42.7 37.9 bis((mu-2-Tetrafluoroborato-F,F')-(nu-5-pentamethyl-cyclopentadienyl))-lead (VALVOT)