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 84 Aluminum-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 18.91 kcal/mol, for 23 solids
Average unsigned error in PM6-D3H4 HoF: 73.85 kcal/mol, for 23 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
373 (JSmol) 0.0 3.2 37.2 36.4 74.6 Aluminum (Al) (ICSD 64700)
374 (JSmol) -76.0 -76.6 -43.6 54.5 2.0 Aluminum nitride (AlN)
375 (JSmol) 1.0 -14.4 16.4 18.2 trans-bis(mu-2-2,2-Dimethylhydrazido)-bis(dimethyl-aluminium) (HIMZAE)
376 (JSmol) -70.4 -44.9 32.5 18.9 ((N-Methyl-N-(nitroso-O')-hydroxylamido-O)-dimethyl-aluminium-O')-trimethyl-aluminium (ALMEAL)
377 (JSmol) -235.1 -214.3 20.9 12.6 Diaspore (AlO(OH))
378 (JSmol) -284.1 -304.0 -261.5 34.0 10.8 Lithium aluminum oxide (LiAlO2) (ICSD 1400353)
379 (JSmol) -309.1 -274.8 20.0 10.7 Bayerite (Al(OH)3)
380 (JSmol) -307.8 -275.6 27.1 22.3 Gibbsite (Al(OH)3)
381 (JSmol) -116.3 -148.8 18.3 16.7 fac-tris(8-Hydroxyquinoline)-aluminium(iii) (WUFVAU01)
382 (JSmol) -114.9 -145.4 14.1 14.4 mer-tris(8-Hydroxyquinoline)-aluminium(iii) (QATMON)
383 (JSmol) -664.5 -691.4 18.2 21.7 Ammonium aluminum EDTA dihydrate (WUCFIJ)
384 (JSmol) -361.0 -353.2 -417.3 33.7 71.6 Aluminum trifluoride (AlF3)
385 (JSmol) -808.7 -834.1 -811.9 8.7 26.7 Lithium hexafluoroaluminate (Li3AlF6) (ICSD 34672)
386 (JSmol) -305.6 -298.0 18.6 28.3 Sodium aluminate (NaAlO2)
387 (JSmol) -444.2 -472.4 16.0 23.7 Dawsonite ((Na2O)(Al2O3)(CO2)2(H2O)2)
388 (JSmol) -792.8 -788.6 -882.4 11.5 20.1 Cryolite (Na3AlF6)
389 (JSmol) -400.7 -390.8 -375.1 25.4 7.6 Corundum (Al2O3)
390 (JSmol) -549.9 -569.7 -500.6 35.6 22.6 Chrysoberyl ((BeO)(Al2O3))
391 (JSmol) -1942.1 -1785.8 9.2 11.7 Mellite
392 (JSmol) -549.5 -566.7 -505.9 10.2 4.3 Spinel (MgAl2O4)
393 (JSmol) -1812.0 -1802.6 -2033.3 2.5 27.6 Chiolite (Na5Al3F14) (ICSD 26419)
394 (JSmol) -1344.0 -1385.1 -1228.7 33.1 8.0 Beryllium hexaaluminate (BeAl6O10) (ICSD 95408)
416 (JSmol) -604.9 -571.5 18.9 17.8 Euclase ((BeO)2(Al2O3)(SiO2)2(H2O))
417 (JSmol) -619.5 -613.9 -690.7 22.7 44.6 Andalusite (Al2SiO5)
418 (JSmol) -620.1 -609.2 -714.1 23.5 37.6 Kyanite (Al2SiO5)
419 (JSmol) -583.7 -627.0 -714.3 16.8 48.6 Sillimanite (Al2SiO5)
420 (JSmol) -729.1 -865.8 11.6 52.5 Topaz (Al2SiO4F2)
426 (JSmol) -643.6 -666.4 13.8 41.3 Illite ((Al2O3)2 (SiO2)8 (H2O)2)
427 (JSmol) -649.9 -644.7 18.6 37.5 Pyrophyllite (AlSi2O5(OH))
428 (JSmol) -724.1 -722.3 13.7 58.7 Spodumene ((LiAl(SiO3)2)
429 (JSmol) -731.2 -789.6 39.1 32.8 Jadeite ((Na2O)(Al2O3)(SiO2)2)
430 (JSmol) -949.1 -938.2 12.1 24.2 Dickite ((Al2O3)(SiO2)2(H2O)2)
431 (JSmol) -948.9 -942.3 10.2 35.8 Kaolinite ((Al2O3)(SiO2)2(H2O)2)
432 (JSmol) -949.4 -938.8 11.7 26.1 Nacrite ((Al2O3)(SiO2)2(H2O)2)
433 (JSmol) -942.5 -978.6 15.0 20.6 Albite ((NaAl)(Si3O8)
434 (JSmol) -1595.2 -1502.8 5.2 6.0 Pyrope ((Al2O3)(MgO)3(SiO2)3)
438 (JSmol) -1177.7 -1100.0 18.7 14.9 Petalite (LiAlSi4O10)
439 (JSmol) -2287.1 -2259.6 8.0 38.5 Cordierite (Mg2Al4Si5O18)
440 (JSmol) -2186.4 -1904.5 10.4 12.1 Beryl ((Al2O3)(BeO)3(SiO2)6)
441 (JSmol) -2244.5 -2064.2 15.5 19.4 Aquamarine ((NaOH)(Al2O3)(BeO)3(SiO2)6)
444 (JSmol) -10416.3 -9897.8 10.1 12.5 Mordenite (AlNaO2)(SiO2)11)
478 (JSmol) -39.8 -74.8 -29.0 15.7 4.4 Aluminum phosphide (AlP)
479 (JSmol) -414.4 -391.7 -513.4 14.1 71.4 Berlinite (AlPO4)
480 (JSmol) -414.4 -380.2 -402.4 8.3 26.9 Sodalite (AlPO4)
481 (JSmol) -527.3 -572.5 22.6 31.3 Variscite (AlPO4(H2O)2)
482 (JSmol) -592.4 -550.5 18.0 38.3 Magnesium aluminum phosphate oxide (beta'') (MgAlPO4 O) (ICSD 1102532)
496 (JSmol) -1216.8 -1352.0 28.8 13.2 Brazilianite (NaAl3(PO4)2(OH)4)
556 (JSmol) -1201.3 -1065.8 26.6 31.5 Aluminite (Al2SO6 9(H2O))
570 (JSmol) -1485.4 -1350.3 19.9 31.0 Ammonium aluminum sulfate ((NH4)Al(SO4)2 (12(H2O))
571 (JSmol) -1457.2 -1306.3 23.2 33.3 Sodium alum (NaAl(SO4)2 12(H2O))
574 (JSmol) -887.1 -827.9 10.9 13.6 Aluminum sulfate (Al2(SO4)3) (ICSD 73249)
580 (JSmol) -2725.6 -2469.6 13.7 23.1 Pickeringite (MgAl2(SO4)4 22(H2O))
621 (JSmol) -106.3 -115.0 30.2 28.9 (Tetra-azacyclotetradecane)-dichloro-diethyl-di-aluminium (JAXTUX)
622 (JSmol) -1649.1 -1787.2 18.9 5.1 Sodalite ((Na2O)3(NaCl)2(Al2O3)3(SiO2)6)
650 (JSmol) -168.3 -161.8 -133.7 37.0 40.3 Aluminum trichloride (AlCl3)
683 (JSmol) -451.5 -461.6 23.4 11.6 Potassium aluminum carbonate hydroxide (KAlCO3 (2(OH))
684 (JSmol) -521.3 -510.5 14.8 19.3 Hydrated potassium dawsonite (KAl(CO3)(OH)2 H2O)
686 (JSmol) -2100.0 -2304.1 25.1 17.3 Nepheline ((KNa3O2)(Al2O3)2(SiO2)4)
696 (JSmol) -1484.4 -1312.8 12.5 10.4 Alum (KAl(SO4)2 12(H2O))
697 (JSmol) -1465.9 -1295.3 26.8 43.7 Potassium alum (KAl(SO4)2 12(H2O))
698 (JSmol) -1266.3 -1185.1 21.5 11.0 Alunite (KAl3(SO4)2(OH)6)
717 (JSmol) -795.0 -844.3 -1072.4 13.2 29.0 Potassium hexafluoroaluminate (K3AlF6) (ICSD 381848)
747 (JSmol) -1137.3 -1200.3 12.3 35.3 Lawsonite (CaAl2Si2O7(OH)2 (H2O))
754 (JSmol) -1405.4 -1317.6 21.9 22.1 Woodhouseite CaAl3(PO4)(SO4)(OH)6
764 (JSmol) -1517.4 -1474.4 10.7 18.5 Prehnite (CaO)2(Al2O3)(SiO2)3(H2O)
765 (JSmol) -1694.8 -1731.7 31.8 11.2 Tanzanite ((CaO)4(Al2O3)3(SiO2)6(H2O))
766 (JSmol) -3010.0 -3115.9 12.2 33.7 Thomsonite (Na2O)(CaO)4(Al2O3)5(SiO2)10(H2O)12
775 (JSmol) -1657.3 -1682.1 4.3 5.9 Garnet (Al2O3(CaO)3(SiO2)3)
776 (JSmol) -1657.3 -1682.1 3.9 5.0 Grossular ((CaO)3 (Al2O3) (SiO2)3)
821 (JSmol) -585.2 -572.2 20.4 15.3 Dichloro-(15-crown-5)-titanium tetrachloro-aluminium (YARSUF)
866 (JSmol) -17303.7 -14986.0 11.3 13.0 Emerald ((Al2O3)(BeO)3(SiO2)6)
1036 (JSmol) -2538.1 -.- 43.9 -.- Turquoise (CuAl6(PO4)4(OH)8 5(H2O))
1122 (JSmol) -35.4 -26.9 156.0 0.9 78.0 Aluminum arsenide (AlAs)
1203 (JSmol) -99.5 -132.6 25.4 20.5 bis(Dibromo-(mu-2-dimethylamido)-aluminium) (YEFVIO)
1230 (JSmol) -122.2 -118.3 -139.0 28.8 43.7 Aluminum tribromide (AlBr3)
1598 (JSmol) -459.0 -384.1 33.1 15.2 catena-hexakis(mu-2-Chloro)-(h6-benzene)-dichloro-aluminium-tin benzene solvate (BENZSN10)
1613 (JSmol) -23.0 -65.8 83.0 14.7 Aluminum antimonide (AlSb)
1734 (JSmol) -126.1 -129.0 31.2 83.1 bis(Di-iodo-(diethyl ether)-aluminium(ii)) (NIZWIC)
1750 (JSmol) -75.0 -75.3 -96.4 19.1 42.3 Aluminum triiodide (AlI3)
1791 (JSmol) -82.9 -55.9 30.0 43.6 bis(Pentamethylcyclopentadienyl)stibocenium tetraiodoaluminium (GOMMEA)
1851 (JSmol) -1010.4 -1230.0 32.5 51.6 BaCaAlF7
1897 (JSmol) -1998.3 -2595.4 35.2 52.3 Usovite (Ba2CaMgAlF14)
1935 (JSmol) -534.8 -730.9 26.8 21.5 Pr Complex Sparkles (GIWWEO)
2309 (JSmol) -426.2 -669.6 9.0 57.6 Thallium tetrafluoroaluminate (TlAlF4)