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 83 Aluminum-containing Solids predicted using PM7 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 17.73 kcal/mol, for 23 solids
Average unsigned error in PM6 HoF: 67.62 kcal/mol, for 23 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
334 (JSmol) 0.0 3.3 38.2 36.2 74.6 Aluminum (Al) (ICSD 64700)
335 (JSmol) -76.0 -76.5 -41.7 53.1 6.0 Aluminum nitride (AlN)
336 (JSmol) 2.7 -26.0 10.5 14.9 trans-bis(mu-2-2,2-Dimethylhydrazido)-bis(dimethyl-aluminium) (HIMZAE)
337 (JSmol) -66.6 -54.3 33.7 16.5 ((N-Methyl-N-(nitroso-O')-hydroxylamido-O)-dimethyl-aluminium-O')-trimethyl-aluminium (ALMEAL)
338 (JSmol) -235.3 -205.2 20.9 18.0 Diaspore (AlO(OH))
339 (JSmol) -284.1 -304.5 -255.1 34.9 10.8 Lithium aluminum oxide (LiAlO2) (ICSD 1400353)
340 (JSmol) -310.1 -257.8 19.6 12.8 Bayerite (Al(OH)3)
341 (JSmol) -307.5 -256.4 26.3 24.9 Gibbsite (Al(OH)3)
342 (JSmol) -110.1 -109.2 11.3 16.8 fac-tris(8-Hydroxyquinoline)-aluminium(iii) (WUFVAU01)
343 (JSmol) -110.8 -107.0 14.2 14.4 mer-tris(8-Hydroxyquinoline)-aluminium(iii) (QATMON)
344 (JSmol) -663.0 -666.7 16.4 20.7 Ammonium aluminum EDTA dihydrate (WUCFIJ)
345 (JSmol) -361.0 -353.1 -413.0 33.8 71.2 Aluminum trifluoride (AlF3)
346 (JSmol) -808.7 -834.0 -798.8 10.9 23.1 Lithium hexafluoroaluminate (Li3AlF6) (ICSD 34672)
347 (JSmol) -306.0 -292.9 16.7 28.3 Sodium aluminate (NaAlO2)
348 (JSmol) -445.4 -458.4 16.4 22.9 Dawsonite ((Na2O)(Al2O3)(CO2)2(H2O)2)
349 (JSmol) -792.8 -787.8 -871.0 9.8 20.1 Cryolite (Na3AlF6)
350 (JSmol) -400.7 -391.5 -367.6 25.8 4.8 Corundum (Al2O3)
351 (JSmol) -549.9 -569.0 -490.6 35.5 22.4 Chrysoberyl ((BeO)(Al2O3))
352 (JSmol) -1944.3 -1667.7 6.6 10.2 Mellite
353 (JSmol) -549.5 -566.1 -493.8 10.9 4.9 Spinel (MgAl2O4)
354 (JSmol) -1812.0 -1803.2 -2004.7 4.7 8.3 Chiolite (Na5Al3F14) (ICSD 26419)
355 (JSmol) -1344.0 -1383.8 -1327.1 32.8 6.3 Beryllium hexaaluminate (BeAl6O10) (ICSD 95408)
377 (JSmol) -604.2 -555.5 19.0 18.1 Euclase ((BeO)2(Al2O3)(SiO2)2(H2O))
378 (JSmol) -619.5 -612.7 -684.2 20.5 43.1 Andalusite (Al2SiO5)
379 (JSmol) -620.1 -608.5 -707.7 23.3 37.2 Kyanite (Al2SiO5)
380 (JSmol) -583.7 -626.2 -707.7 16.8 48.7 Sillimanite (Al2SiO5)
381 (JSmol) -729.3 -845.8 11.7 43.6 Topaz (Al2SiO4F2)
387 (JSmol) -643.3 -650.2 11.6 31.4 Illite ((Al2O3)2 (SiO2)8 (H2O)2)
388 (JSmol) -649.3 -625.8 18.0 30.4 Pyrophyllite (AlSi2O5(OH))
389 (JSmol) -724.7 -713.2 13.4 58.7 Spodumene ((LiAl(SiO3)2)
390 (JSmol) -685.7 -775.9 15.1 28.6 Jadeite ((Na2O)(Al2O3)(SiO2)2)
391 (JSmol) -950.6 -905.7 12.7 28.5 Dickite ((Al2O3)(SiO2)2(H2O)2)
392 (JSmol) -950.3 -903.1 11.1 29.8 Kaolinite ((Al2O3)(SiO2)2(H2O)2)
393 (JSmol) -950.5 -903.9 12.4 24.5 Nacrite ((Al2O3)(SiO2)2(H2O)2)
394 (JSmol) -942.4 -963.5 15.4 20.0 Albite ((NaAl)(Si3O8)
395 (JSmol) -1592.0 -1471.3 5.2 6.0 Pyrope ((Al2O3)(MgO)3(SiO2)3)
399 (JSmol) -1177.2 -1082.5 15.1 15.0 Petalite (LiAlSi4O10)
400 (JSmol) -2288.0 -2228.3 10.1 38.4 Cordierite (Mg2Al4Si5O18)
401 (JSmol) -2189.0 -1872.5 9.7 12.3 Beryl ((Al2O3)(BeO)3(SiO2)6)
402 (JSmol) -2226.9 -2027.6 7.6 20.4 Aquamarine ((NaOH)(Al2O3)(BeO)3(SiO2)6)
405 (JSmol) -10420.2 -9769.3 9.3 12.7 Mordenite (AlNaO2)(SiO2)11)
438 (JSmol) -39.8 -75.1 -26.4 15.5 4.4 Aluminum phosphide (AlP)
439 (JSmol) -414.4 -392.4 -502.4 14.2 71.0 Berlinite (AlPO4)
440 (JSmol) -414.4 -380.2 -398.7 8.3 26.6 Sodalite (AlPO4)
441 (JSmol) -526.1 -547.4 19.2 33.3 Variscite (AlPO4(H2O)2)
442 (JSmol) -592.7 -524.8 17.7 34.0 Magnesium aluminum phosphate oxide (beta'') (MgAlPO4 O) (ICSD 1102532)
456 (JSmol) -1215.4 -1311.4 28.0 12.0 Brazilianite (NaAl3(PO4)2(OH)4)
508 (JSmol) -1197.5 -1010.8 24.2 32.2 Aluminite (Al2SO6 9(H2O))
519 (JSmol) -1485.7 -1253.4 14.3 26.5 Ammonium aluminum sulfate ((NH4)Al(SO4)2 (12(H2O))
520 (JSmol) -1459.6 -1245.3 16.0 25.7 Sodium alum (NaAl(SO4)2 12(H2O))
523 (JSmol) -874.9 -815.8 6.4 14.1 Aluminum sulfate (Al2(SO4)3) (ICSD 73249)
529 (JSmol) -2715.1 -2374.3 9.7 20.1 Pickeringite (MgAl2(SO4)4 22(H2O))
564 (JSmol) -105.8 -117.1 26.2 25.6 (Tetra-azacyclotetradecane)-dichloro-diethyl-di-aluminium (JAXTUX)
565 (JSmol) -1650.9 -1768.7 18.8 5.3 Sodalite ((Na2O)3(NaCl)2(Al2O3)3(SiO2)6)
586 (JSmol) -168.3 -160.6 -129.1 37.0 40.3 Aluminum trichloride (AlCl3)
617 (JSmol) -453.0 -447.1 21.2 11.4 Potassium aluminum carbonate hydroxide (KAlCO3 (2(OH))
618 (JSmol) -522.6 -493.4 13.7 17.2 Hydrated potassium dawsonite (KAl(CO3)(OH)2 H2O)
620 (JSmol) -2104.1 -2274.9 24.1 18.3 Nepheline ((KNa3O2)(Al2O3)2(SiO2)4)
630 (JSmol) -1456.5 -1250.5 20.4 43.4 Potassium alum (KAl(SO4)2 12(H2O))
631 (JSmol) -1267.5 -1126.7 20.5 8.6 Alunite (KAl3(SO4)2(OH)6)
649 (JSmol) -795.0 -1055.6 12.6 29.0 Potassium hexafluoroaluminate (K3AlF6) (ICSD 381848)
679 (JSmol) -1135.9 -1161.3 7.1 34.9 Lawsonite (CaAl2Si2O7(OH)2 (H2O))
686 (JSmol) -1408.6 -1250.5 19.9 18.8 Woodhouseite CaAl3(PO4)(SO4)(OH)6
696 (JSmol) -1518.5 -1440.3 8.7 18.4 Prehnite (CaO)2(Al2O3)(SiO2)3(H2O)
697 (JSmol) -1693.0 -1695.1 27.0 10.2 Tanzanite ((CaO)4(Al2O3)3(SiO2)6(H2O))
698 (JSmol) -3011.3 -2995.1 11.8 47.4 Thomsonite (Na2O)(CaO)4(Al2O3)5(SiO2)10(H2O)12
707 (JSmol) -1661.4 -1649.6 5.6 5.8 Garnet (Al2O3(CaO)3(SiO2)3)
708 (JSmol) -1661.4 -1649.8 5.1 4.5 Grossular ((CaO)3 (Al2O3) (SiO2)3)
753 (JSmol) -584.1 -554.9 18.0 14.9 Dichloro-(15-crown-5)-titanium tetrachloro-aluminium (YARSUF)
798 (JSmol) -17307.0 -14726.7 10.6 13.2 Emerald ((Al2O3)(BeO)3(SiO2)6)
968 (JSmol) -2402.2 -2481.9 45.5 68.2 Turquoise (CuAl6(PO4)4(OH)8 5(H2O))
1060 (JSmol) -35.4 -26.9 158.1 0.9 78.0 Aluminum arsenide (AlAs)
1133 (JSmol) -97.7 -135.7 21.0 22.4 bis(Dibromo-(mu-2-dimethylamido)-aluminium) (YEFVIO)
1162 (JSmol) -122.2 -121.2 -133.7 28.7 43.5 Aluminum tribromide (AlBr3)
1525 (JSmol) -441.0 -351.9 24.4 15.2 catena-hexakis(mu-2-Chloro)-(h6-benzene)-dichloro-aluminium-tin benzene solvate (BENZSN10)
1545 (JSmol) -23.0 -53.5 -63.0 75.0 14.6 Aluminum antimonide (AlSb)
1648 (JSmol) -131.0 -137.0 27.3 83.1 bis(Di-iodo-(diethyl ether)-aluminium(ii)) (NIZWIC)
1681 (JSmol) -75.0 -76.3 -92.8 19.7 42.0 Aluminum triiodide (AlI3)
1718 (JSmol) -74.5 -83.5 28.2 40.6 bis(Pentamethylcyclopentadienyl)stibocenium tetraiodoaluminium (GOMMEA)
1802 (JSmol) -1011.2 -1218.9 31.9 51.5 BaCaAlF7
1823 (JSmol) -1991.1 -2567.3 32.2 52.3 Usovite (Ba2CaMgAlF14)
1861 (JSmol) 76.4 -711.0 26.2 19.5 Pr Complex Sparkles (GIWWEO)
2231 (JSmol) -426.8 -662.8 10.5 57.6 Thallium tetrafluoroaluminate (TlAlF4)