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 114 Sodium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 13.18 kcal/mol, for 27 solids
Average unsigned error in PM6-D3H4 HoF: 56.03 kcal/mol, for 27 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
334 (JSmol) 0.0 25.6 22.3 43.0 92.2 Sodium (Na) (ICSD 644901)
335 (JSmol) -45.9 -68.2 22.1 63.7 89.8 Sodium borohydride (NaBH4) (ICSD 1621293)
336 (JSmol) 5.3 -14.5 0.3 36.8 14.8 Sodium acetylide (Na2C2) (ICSD 28066)
337 (JSmol) -49.4 5.9 33.7 82.5 Sodium amide (NaNH2) (ICSD 14007)
338 (JSmol) -21.7 -54.0 -56.4 35.0 21.5 Sodium cyanide (NaCN) (ICSD 77172)
339 (JSmol) -101.8 -91.2 -70.3 20.9 79.8 Sodium hydroxide (NaOH)
340 (JSmol) -233.5 -230.9 -250.4 8.1 47.9 Sodium metaborate (NaBO2) (ICSD 34645)
341 (JSmol) -111.8 -104.2 -163.4 30.1 36.9 Nitratine (NaNO3)
342 (JSmol) -279.6 -288.4 12.3 16.4 Sodium hydrogen acetate
343 (JSmol) -376.8 -358.3 22.9 78.8 Sodium Acetate Trihydrate (NAACET06)
344 (JSmol) -322.7 -339.7 16.3 19.3 (15-Crown-5)-(nitrato-O,O')-sodium (JAKCUT)
345 (JSmol) -673.5 -663.0 18.8 33.2 Sodium (nitrilotripropionato)-beryllium(ii) trihydrate (YOMHAJ)
346 (JSmol) -137.8 -134.5 -125.8 1.1 25.9 NaF
347 (JSmol) -220.0 -186.0 -184.9 54.0 51.8 Sodium hydrogen fluoride (NaHF2) (ICSD 415006)
348 (JSmol) -440.9 -453.0 -477.7 30.1 19.3 Sodium tetrafluoroborate (NaBF4) (ICSD 36067)
349 (JSmol) -99.0 -102.3 -59.2 1.7 50.2 Sodium oxide (Na2O) (ICSD 1102678)
350 (JSmol) -264.1 -308.9 19.9 39.3 Natrite (Na2CO3)
351 (JSmol) -324.0 -338.6 18.7 47.5 Thermonatrite (Na2CO3(H2O))
352 (JSmol) -301.4 -380.5 14.9 47.1 Natroxalate (Na2(C2O4))
353 (JSmol) -786.6 -790.8 -835.3 9.9 31.1 Sodium tetraborate (Na2B4O7) (ICSD 2040)
354 (JSmol) -464.6 -545.1 18.9 51.1 Warfarin (EFIWIZ01)
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))
357 (JSmol) -613.0 -675.2 22.7 87.6 Trona (NaHCO3) (Na2CO3) 2(H2O)
371 (JSmol) -338.7 -408.1 9.4 30.3 Neighborite (NaMgF3)
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)
393 (JSmol) -1812.0 -1802.6 -2033.3 2.5 27.6 Chiolite (Na5Al3F14) (ICSD 26419)
410 (JSmol) -355.3 -385.2 25.1 44.0 Disodium silicate (Na2SiO3) (ICSD 74640)
411 (JSmol) -939.8 -886.6 23.4 31.2 Chesnokovite (Na2[SiO2(OH)2] 8(H2O))
412 (JSmol) -695.4 -679.8 -773.3 14.0 19.4 Sodium hexafluorosilicate (Na2SiF6) (ICSD 16598)
424 (JSmol) -728.5 -711.0 22.4 61.0 Kanemite (Na2O)(SiO2)4(H2O)7
429 (JSmol) -731.2 -789.6 39.1 32.8 Jadeite ((Na2O)(Al2O3)(SiO2)2)
433 (JSmol) -942.5 -978.6 15.0 20.6 Albite ((NaAl)(Si3O8)
435 (JSmol) -1703.2 -1682.9 20.2 44.6 Yegorovite (Na4[Si4O8(OH)4] 7(H2O))
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)
466 (JSmol) -309.9 -336.0 36.4 34.7 Sodium phosphate (NaPO3) (ICSD 34693)
467 (JSmol) -466.9 -489.0 66.5 34.9 Lithium disodium phosphate (LiNa2PO4) (ICSD 69967)
468 (JSmol) -355.5 -379.4 26.5 55.5 Sodium tetrametaphosphate (NaH2PO4)
469 (JSmol) -665.7 -637.9 27.8 49.7 Stercorite (Na(NH4)HPO4 4(H2O))
470 (JSmol) -551.3 -623.0 52.6 40.8 Sodium hexafluorophosphate (NaPF6) (ICSD 1408764)
471 (JSmol) -417.8 -418.2 -446.8 37.0 43.9 Sodium Hydrogen Phosphate (Na2HPO4)
472 (JSmol) -417.8 -417.4 -444.8 35.3 39.3 Sodium hydrogen phosphate (Na2HPO4) (ICSD 81304)
473 (JSmol) -537.6 -534.9 41.9 50.7 Dorfmanite (Na2HPO4 2(H2O))
474 (JSmol) -836.9 -809.0 9.2 32.2 Disodium hydrogen orthophosphate heptahydrate (H15Na2O11P)
475 (JSmol) -481.1 -509.1 16.5 44.6 Sodium phosphate (Na3PO4) (ICSD 33718)
488 (JSmol) -799.9 -951.2 38.3 78.1 Sodium phosphate (Na4P2O7) (ICSD 10370)
491 (JSmol) -827.0 -879.0 17.5 30.1 catena-(Tri-sodium (mu-2-fluoro)-(methylenediphosphonate)-magnesium monohydrate) (DEKSIV)
496 (JSmol) -1216.8 -1352.0 28.8 13.2 Brazilianite (NaAl3(PO4)2(OH)4)
499 (JSmol) -823.0 -1141.2 37.8 63.7 Sodium trimetaphosphate (Na2HP3O9)
500 (JSmol) -1130.5 -1197.5 19.8 29.6 Disodium adenosine-triphosphate trihydrate (ADENTP)
506 (JSmol) -1366.7 -1595.3 40.6 57.8 NaPO3 H2O
507 (JSmol) -1375.0 -1561.2 38.4 80.1 Sodium cyclooctaphosphate hexahydrate (Na8P8O24 6(H2O))
509 (JSmol) -1773.5 -1690.0 33.0 32.1 Mg5Na2P4O16
549 (JSmol) -279.5 -296.9 24.7 37.1 Sodium sulfite (Na2SO3) (ICSD 1400216)
550 (JSmol) -331.6 -330.8 -379.3 8.0 38.8 Thenardite (Na2SO4) (ICSD 2895)
569 (JSmol) -1338.8 -1268.4 28.3 36.3 Sodium magnesium sulfate decahydrate
571 (JSmol) -1457.2 -1306.3 23.2 33.3 Sodium alum (NaAl(SO4)2 12(H2O))
579 (JSmol) -1279.8 -1476.0 6.6 34.1 Vanthoffite (MgNa6 (SO4)4)
616 (JSmol) -98.3 -101.5 -90.7 3.5 37.9 Halite (NaCl)
617 (JSmol) -138.1 -175.3 21.2 22.5 Sodium chlorate (NaClO3) (ICSD 1117)
618 (JSmol) -91.6 -126.3 -202.7 40.6 34.0 Sodium perchlorate (NaClO4) (ICSD 1409185)
619 (JSmol) -328.1 -323.8 14.0 33.2 (15-Crown-5)-(perchlorato-O,O')-sodium (KAPDUA)
622 (JSmol) -1649.1 -1787.2 18.9 5.1 Sodalite ((Na2O)3(NaCl)2(Al2O3)3(SiO2)6)
686 (JSmol) -2100.0 -2304.1 25.1 17.3 Nepheline ((KNa3O2)(Al2O3)2(SiO2)4)
692 (JSmol) -909.8 -989.2 50.2 23.5 Disodium potassium cyclo-triphosphate (Na2KP3O9) (ICSD 2346)
693 (JSmol) -883.5 -981.4 51.0 30.6 Sodium potassium trimetaphosphate (Na2KP3O9)
702 (JSmol) -3535.4 -4103.5 17.3 37.5 Hanksite (KCl)2(Na2O)22(SO3)18(CO2)4
738 (JSmol) -1633.1 -1596.4 19.0 21.2 Ulexite ((Na2O)(CaO)2(B2O3)5(H2O)16)
739 (JSmol) -698.6 -720.8 15.9 26.0 Gaylussite CaNa2(CO3)2 5(H2O)
755 (JSmol) -692.0 -744.0 15.1 46.6 Glauberite (CaNaSO4)
766 (JSmol) -3010.0 -3115.9 12.2 33.7 Thomsonite (Na2O)(CaO)4(Al2O3)5(SiO2)10(H2O)12
820 (JSmol) -421.6 -472.1 11.3 29.5 Na3(TiCl6)
834 (JSmol) -672.6 -802.0 14.9 77.3 Sodium hexafluorovanadate(iii) (Na3VF6) (ICSD 27347)
863 (JSmol) -318.4 -358.7 34.4 40.8 Sodium chromate (Na2CrO4) (ICSD 26330)
865 (JSmol) -552.6 -622.3 20.2 24.4 Kosmochlor (Si2CrNaO6)
886 (JSmol) -539.3 -566.1 33.6 24.7 Sodium dichromate (Na2Cr2O7) (ICSD 2534)
928 (JSmol) -687.9 -686.7 10.6 29.9 Sodium iron(III) EDTA trihydrate (JEPKEU)
967 (JSmol) -214.1 -357.9 46.2 94.4 Sodium tetracarbonyl-cobalt (FUBYOQ)
1034 (JSmol) -612.0 -695.2 14.8 39.5 Disodium bis(oxalato-O,O')-copper(ii) dihydrate (CUOXNA10)
1129 (JSmol) -771.6 -715.5 26.3 64.9 Sodium hydrogen arsenate heptahydrate (Na2HAsO4 7(H2O))
1153 (JSmol) -149.7 -279.0 42.4 28.6 Disodium selenate (Na2SeO4) (ICSD 150706)
1159 (JSmol) -186.2 -274.2 56.9 32.9 Sodium selenate (Na2SeO3) (ICSD 280941)
1171 (JSmol) -461.9 -644.1 24.1 46.9 bis(15-Crown-5-sodium) bis(tetraselenido)-zinc (SAMZUB)
1179 (JSmol) -86.3 -105.4 -101.9 20.2 18.8 NaBr
1180 (JSmol) -79.9 -62.3 -138.1 27.4 35.3 Sodium bromate (NaBrO3) (ICSD 1302)
1326 (JSmol) -1661.9 -1840.5 14.6 83.2 Tri-sodium tris(dipicolinato-N,O,O')-yttrium nonahydrate (YAWPUI)
1334 (JSmol) -330.0 -353.8 46.5 32.9 Sodium yttrium(iii) tetrachloride (NaYCl4) (ICSD 1707980)
1357 (JSmol) -989.7 -986.3 22.9 29.5 bis(15-Crown-5-sodium) difluoro-tetrachloro-zirconium(iv) ((JAVKAS)
1397 (JSmol) -350.9 -341.6 -324.9 10.1 41.8 Sodium molybdate (Na2MoO4) (ICSD 151970)
1399 (JSmol) -717.4 -855.3 15.7 52.1 Tri-sodium hexakis(formato-O)-molybdenum(iii) (GICNAH)
1559 (JSmol) -551.0 -701.3 57.3 50.8 bis(15-Crown-5-sodium) bis(tetraselenido)-cadmium (SANBEO)
1621 (JSmol) -451.6 -575.8 13.4 67.9 Sodium hexafluoroantimonate (NaSbF6) (ICSD 77919)
1649 (JSmol) -305.8 -.- 42.8 -.- Disodium tellurate (Na2TeO4) (ICSD 1492)
1660 (JSmol) -205.9 -.- 29.9 -.- catena-(hexakis(mu-2-Methanolato)-di-sodium ditelluride) (ZOMWON)
1692 (JSmol) -68.8 -72.6 -77.8 1.2 33.6 NaI
1698 (JSmol) -115.2 -90.3 -288.6 44.1 72.7 Sodium iodate (NaIO3) (ICSD 20168)
1699 (JSmol) -102.6 -93.2 -249.6 28.1 52.2 Sodium periodate (NaIO4) (ICSD 14287)
1803 (JSmol) -256.0 -278.9 31.3 24.3 Polymeric tris-acetone sodium di-iodide [Na(C3H6O)3I2]n (GADMOO) (2,2,4)
1827 (JSmol) -2019.3 -2079.4 41.1 49.6 Lithium sodium potassium cesium silicate (Li12Na2KCsSi4O16)
1948 (JSmol) -680.2 -971.4 12.1 13.9 Sm Complex Sparkle (CORKEZ)
1962 (JSmol) -855.0 -1083.3 14.4 44.9 Gd Complex Sparkle (CULNIG10)
1964 (JSmol) -490.1 -876.0 20.0 26.2 Gd Complex Sparkle (JOPJIH01)
2055 (JSmol) -2144.7 -2103.2 17.9 54.1 Sodium tetrakis(catecholato)-hafnium(iv) hydrate (HFCATH)
2064 (JSmol) -88.6 -15.1 25.0 32.5 (cryptand)-sodium tris(1,2,3-h-cycloocta-1,3,5-trienyl)-tantalum (OGISAY)
2066 (JSmol) -194.2 -217.3 10.1 12.8 15-Crown-5-sodium hexakis(phenylthiolato-S)-tantalum (KIGGEM)
2078 (JSmol) -941.7 -1284.5 35.5 63.8 Trisodium octafluorotantalate (Na3TaF8) (ICSD 26611)
2094 (JSmol) -369.2 -344.0 -439.1 28.0 56.4 Disodium tungstate (Na2WO4)
2190 (JSmol) -467.0 -611.2 31.0 41.5 Sodium hexanitroiridate (Na3Ir(NO3)6 (ICSD 39572)
2283 (JSmol) -484.1 -751.1 16.7 52.3 bis(15-Crown-5-sodium) bis(tetraselenido)-mercury (SANBAK)
2352 (JSmol) -460.8 -469.1 15.0 68.2 Sodium plumbate (Na6PbO4) (ICSD 21059)
2392 (JSmol) -411.4 -741.7 72.9 78.8 Sodium hexafluorobismuthate (NaBiF6) (ICSD 15120)