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 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: 9.46 kcal/mol, for 20 solids
Average unsigned error in PM6-D3H4 HoF: 25.50 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 -5.2 -9.8 4.5 41.2 Boron (B)
5 (JSmol) -45.6 -34.1 -38.8 41.0 71.3 Lithium borohydride (XIHFAW)
49 (JSmol) -60.8 -62.8 -76.9 12.6 2.9 Boron Nitride (BN)
50 (JSmol) -48.0 -33.1 12.1 43.0 BH3NH3
53 (JSmol) -34.1 -46.6 -25.6 18.9 22.1 (Trimethylamine)-borane (ZZZVPE02)
54 (JSmol) -67.9 -75.6 -43.2 31.3 26.1 Aminetrimethylborane (RIJHIB)
115 (JSmol) -92.9 -41.5 19.8 17.0 Aqua-tris(2-((dimethylamino)methyl)phenyl)borane (QEVYEV)
125 (JSmol) -191.9 -190.5 -188.4 16.7 15.9 Metaboric acid (HBO2) (ICSD 280303)
126 (JSmol) -191.9 -198.5 -196.7 6.2 4.2 Metaboric acid (cubic) (HBO2) (ICSD 280304)
127 (JSmol) -246.7 -277.9 -263.8 4.8 10.6 Lithium metaborate (LiBO2) (ICSD 34256)
172 (JSmol) -261.5 -255.1 -252.2 13.7 16.3 Orthoboric acid
173 (JSmol) -304.4 -316.9 -295.2 23.5 30.3 Boron oxide (B2O3) (ICSD 16021)
221 (JSmol) -198.2 -190.3 16.1 30.8 III (QAMTAZ)
324 (JSmol) -277.3 -272.4 7.0 30.3 Boron trifluoride (BF3) (ICSD 20904)
325 (JSmol) -323.6 -321.9 -312.2 22.0 24.1 Ammonia - boron trifluoride (NH3BF3) (ICSD 94885)
335 (JSmol) -45.9 -68.2 22.1 63.7 89.8 Sodium borohydride (NaBH4) (ICSD 1621293)
340 (JSmol) -233.5 -230.9 -250.4 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 -790.8 -835.3 9.9 31.1 Sodium tetraborate (Na2B4O7) (ICSD 2040)
355 (JSmol) -1038.0 -752.5 27.0 64.3 Kernite (Na2B4O7 4(H2O))
356 (JSmol) -1489.2 -1438.6 16.8 82.5 Borax (Na2B4O7 10(H2O))
555 (JSmol) -1310.1 -1249.0 26.4 23.1 Sulfoborite (Mg3SO4(B(OH)4)2(OH)F)
572 (JSmol) -57.5 -64.5 -73.0 29.1 19.7 Boron sulfide (B2S3) (ICSD 653676)
583 (JSmol) -33.1 -32.0 27.0 19.6 Boron chloride (B8Cl8) (ICSD 43258)
620 (JSmol) -1703.7 -1563.4 10.4 2.5 Boracite (MgO)5(MgCl2)(B2O3)7
648 (JSmol) -114.3 -96.9 26.9 20.7 Boron trichloride (BCl3) (ICSD 27869)
652 (JSmol) -98.5 -69.8 23.5 18.1 B4Cl4 (ICSD 27872)
660 (JSmol) -717.2 -662.3 24.9 22.3 [H(CH3OH)3(+)][CHB11Cl11(-)]
661 (JSmol) -735.9 -670.5 25.7 23.9 [H7O3(+)][CHB11Cl11(-)]
662 (JSmol) -810.7 -739.6 26.0 20.2 [H9O4(+)][CHB11Cl11(-)]
665 (JSmol) -54.3 -43.5 1.9 37.8 78.9 Potassium borohydride (KBH4) (ICSD 99264)
672 (JSmol) -234.6 -219.3 -254.0 11.7 10.4 Potassium metaborate KBO2) (ICSD 1000173)
733 (JSmol) -839.8 -836.0 16.5 7.6 Colemanite (Ca2B6O11 5(H2O))
738 (JSmol) -1633.1 -1596.4 19.0 21.2 Ulexite ((Na2O)(CaO)2(B2O3)5(H2O)16)
743 (JSmol) -605.6 -565.0 15.6 17.3 Datolite (CaBSiO4(OH))
745 (JSmol) -978.0 -891.9 10.5 28.6 Danburite ((CaO)(B2O3)(SiO2)2)
771 (JSmol) -1230.3 -1236.1 16.4 12.9 Parahilgardite ((CaO)2(B2O3)5(Na2O)(H2O)2)
860 (JSmol) 185.4 183.0 16.5 12.7 hexakis(6-Isocyanoazulene-C)-chromium tetrafluoroborate (GUZCOT)
1015 (JSmol) -292.6 -306.9 31.4 35.5 mu-2-(h5,h5-Cyclopentadienyl)-bis((h5-cyclopentadienyl)-nickel(ii)) tetrafluoroborate (TCPNIB10)
1029 (JSmol) -848.6 -746.2 8.5 30.1 bis(Ethylenediamine) copper(ii) bis(tetrafluoroborate) (CUTFBE10)
1126 (JSmol) -100.4 37.6 4.5 -.- Boron arsenide (BAs)-Sphalerite
1231 (JSmol) -79.3 -77.8 40.0 46.6 Boron tribromide (BBr3) (ICSD 24727)
1274 (JSmol) -232.1 -237.6 -210.7 49.7 51.8 Rubidium metaborate (RbBO2) (ICSD 1005205)
1409 (JSmol) -444.8 -474.6 14.0 15.8 p-Cycloheptatrienylium-tricarbonyl-molybdenum(0) tetrafluoroborate (CYHMOC10)
1426 (JSmol) -896.2 -723.6 21.0 30.2 bis(1,4,7-Trithiacyclononane-S,S',S'')-technetium bis(tetrafluoroborate) acetonitrile solvate (WACXIH)
1463 (JSmol) -399.3 -201.3 15.4 66.8 tris(mu-2-Chloro)-bis((h5-pentamethylcyclopentadienyl)-rhodium(iii)) tetrafluoroborate (ASUKOO)
1476 (JSmol) -735.2 -642.7 23.3 21.6 Tetrakis(Acetonitrile)-palladium(ii) bis(tetrafluoroborate) (KUXSIF)
1509 (JSmol) -277.5 -541.6 44.4 84.6 bis(Cyclo-octadiene)-silver(i) tetrafluoroborate (OCDAGB)
1580 (JSmol) -831.7 -760.1 23.9 20.4 catena-(Di-rubidium (mu-10-dihydrogen tetraphosphatodiborate)-di-indium) (MEQXAI)
1583 (JSmol) -387.3 -345.0 32.5 13.9 (Pentamethyl-cyclopentadienyl)-tin tetrafluoroborate (PMCPSN10)
1675 (JSmol) -1263.5 -1191.3 45.8 20.8 Tetramethylammonium tetrakis(pentafluorotelluryloxy)borate (CIGFEE)
1752 (JSmol) -10.1 -32.2 6.0 35.8 Boron triiodide (BI3) (ICSD 173375)
1956 (JSmol) 457.5 149.2 14.9 12.4 Eu Complex Sparkle (EGOBEH)
2060 (JSmol) -519.2 -604.0 28.6 -.- tetrakis(Tetrahydroborato)-hafnium (FUZVOL)
2069 (JSmol) -484.0 -484.8 29.1 35.4 Difluoropermethyltantalocene tetrafluoroborate (BAZNIZ)
2320 (JSmol) -2889.4 -1799.2 55.2 34.9 bis(Mesitylene)-thallium tetrateflate-boron (FIVCOC)
2339 (JSmol) -683.0 -672.5 -577.0 11.5 80.4 Lead borate (PbB4O7) (ICSD 1614467)
2354 (JSmol) -386.6 -363.6 37.0 38.6 bis((mu-2-Tetrafluoroborato-F,F')-(nu-5-pentamethyl-cyclopentadienyl))-lead (VALVOT)