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 113 Sodium-containing Solids predicted using PM7 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 12.67 kcal/mol, for 27 solids
Average unsigned error in PM6 HoF: 49.62 kcal/mol, for 27 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
295 (JSmol) 0.0 25.7 31.8 37.8 66.1 Sodium (Na) (ICSD 644901)
296 (JSmol) -45.9 -44.4 18.6 6.0 90.0 Sodium borohydride (NaBH4) (ICSD 1621293)
297 (JSmol) 5.3 -12.9 2.4 37.1 13.3 Sodium acetylide (Na2C2) (ICSD 28066)
298 (JSmol) -45.9 11.3 34.2 80.4 Sodium amide (NaNH2) (ICSD 14007)
299 (JSmol) -21.7 -53.4 -52.7 36.0 10.0 Sodium cyanide (NaCN) (ICSD 77172)
300 (JSmol) -101.8 -91.1 -69.2 17.5 80.0 Sodium hydroxide (NaOH)
301 (JSmol) -233.5 -232.5 -245.2 5.3 48.1 Sodium metaborate (NaBO2) (ICSD 34645)
302 (JSmol) -111.8 -99.9 -159.6 14.2 36.9 Nitratine (NaNO3)
303 (JSmol) -278.5 -288.9 11.2 18.0 Sodium hydrogen acetate
304 (JSmol) -375.5 -363.1 19.2 77.5 Sodium Acetate Trihydrate (NAACET06)
305 (JSmol) -320.6 -337.3 9.1 20.4 (15-Crown-5)-(nitrato-O,O')-sodium (JAKCUT)
306 (JSmol) -670.1 -659.4 18.2 32.3 Sodium (nitrilotripropionato)-beryllium(ii) trihydrate (YOMHAJ)
307 (JSmol) -137.8 -134.9 -123.2 2.1 10.4 NaF
308 (JSmol) -220.0 -182.6 5.7 51.8 Sodium hydrogen fluoride (NaHF2) (ICSD 415006)
309 (JSmol) -440.9 -454.5 -472.4 28.7 19.3 Sodium tetrafluoroborate (NaBF4) (ICSD 36067)
310 (JSmol) -99.0 -103.4 -56.8 4.5 49.7 Sodium oxide (Na2O) (ICSD 1102678)
311 (JSmol) -264.2 -302.7 16.0 39.9 Natrite (Na2CO3)
312 (JSmol) -323.2 -329.8 17.7 47.5 Thermonatrite (Na2CO3(H2O))
313 (JSmol) -301.3 -373.6 14.2 47.1 Natroxalate (Na2(C2O4))
314 (JSmol) -786.6 -790.7 -825.9 8.9 31.1 Sodium tetraborate (Na2B4O7) (ICSD 2040)
315 (JSmol) -451.7 -518.9 15.0 51.1 Warfarin (EFIWIZ01)
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))
318 (JSmol) -610.5 -707.7 15.0 94.4 Trona (NaHCO3) (Na2CO3) 2(H2O)
332 (JSmol) -338.4 -401.5 11.8 30.3 Neighborite (NaMgF3)
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)
354 (JSmol) -1812.0 -1803.2 -2004.7 4.7 8.3 Chiolite (Na5Al3F14) (ICSD 26419)
371 (JSmol) -357.1 -378.9 24.8 44.3 Disodium silicate (Na2SiO3) (ICSD 74640)
372 (JSmol) -871.2 -844.6 13.2 37.7 Chesnokovite (Na2[SiO2(OH)2] 8(H2O))
373 (JSmol) -695.4 -680.4 -767.1 13.8 19.4 Sodium hexafluorosilicate (Na2SiF6) (ICSD 16598)
385 (JSmol) -726.4 -702.7 23.8 65.1 Kanemite (Na2O)(SiO2)4(H2O)7
390 (JSmol) -685.7 -775.9 15.1 28.6 Jadeite ((Na2O)(Al2O3)(SiO2)2)
394 (JSmol) -942.4 -963.5 15.4 20.0 Albite ((NaAl)(Si3O8)
396 (JSmol) -1702.7 -1629.2 20.2 50.6 Yegorovite (Na4[Si4O8(OH)4] 7(H2O))
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)
426 (JSmol) -308.8 -330.3 35.4 30.7 Sodium phosphate (NaPO3) (ICSD 34693)
427 (JSmol) -353.1 -375.7 21.6 56.0 Sodium tetrametaphosphate (NaH2PO4)
428 (JSmol) -453.4 -481.3 51.5 34.3 Lithium disodium phosphate (LiNa2PO4) (ICSD 69967)
429 (JSmol) -640.4 -588.4 10.2 26.3 Stercorite (Na(NH4)HPO4 4(H2O))
430 (JSmol) -550.8 -592.4 51.2 6.1 Sodium hexafluorophosphate (NaPF6) (ICSD 1408764)
431 (JSmol) -417.8 -405.6 -437.7 7.4 40.1 Sodium hydrogen phosphate (Na2HPO4) (ICSD 81304)
432 (JSmol) -417.8 -415.0 -437.2 33.6 44.0 Sodium Hydrogen Phosphate (Na2HPO4)
433 (JSmol) -536.5 -516.7 36.9 55.0 Dorfmanite (Na2HPO4 2(H2O))
434 (JSmol) -834.2 -812.0 8.4 76.7 Disodium hydrogen orthophosphate heptahydrate (H15Na2O11P)
435 (JSmol) -482.0 -500.8 16.0 45.4 Sodium phosphate (Na3PO4) (ICSD 33718)
448 (JSmol) -798.7 -857.8 37.5 69.4 Sodium phosphate (Na4P2O7) (ICSD 10370)
451 (JSmol) -827.6 -857.0 16.4 29.8 catena-(Tri-sodium (mu-2-fluoro)-(methylenediphosphonate)-magnesium monohydrate) (DEKSIV)
456 (JSmol) -1215.4 -1311.4 28.0 12.0 Brazilianite (NaAl3(PO4)2(OH)4)
459 (JSmol) -806.6 -1131.3 34.0 63.5 Sodium trimetaphosphate (Na2HP3O9)
460 (JSmol) -1096.6 -1146.0 15.4 28.4 Disodium adenosine-triphosphate trihydrate (ADENTP)
466 (JSmol) -1365.2 -1683.0 41.0 81.4 NaPO3 H2O
467 (JSmol) -1345.5 -1542.2 27.4 78.9 Sodium cyclooctaphosphate hexahydrate (Na8P8O24 6(H2O))
469 (JSmol) -1777.4 -1649.2 32.0 32.0 Mg5Na2P4O16
501 (JSmol) -281.4 -289.9 15.4 35.4 Sodium sulfite (Na2SO3) (ICSD 1400216)
502 (JSmol) -331.6 -331.6 -372.6 7.4 39.7 Thenardite (Na2SO4) (ICSD 2895)
518 (JSmol) -1334.4 -1203.9 22.9 35.5 Sodium magnesium sulfate decahydrate
520 (JSmol) -1459.6 -1245.3 16.0 25.7 Sodium alum (NaAl(SO4)2 12(H2O))
528 (JSmol) -1289.0 -1445.2 8.5 34.1 Vanthoffite (MgNa6 (SO4)4)
559 (JSmol) -98.3 -102.2 -88.2 2.4 37.9 Halite (NaCl)
560 (JSmol) -134.5 -167.4 13.9 21.6 Sodium chlorate (NaClO3) (ICSD 1117)
561 (JSmol) -91.6 -101.4 -191.7 6.8 25.4 Sodium perchlorate (NaClO4) (ICSD 1409185)
562 (JSmol) -325.2 -319.6 14.2 26.3 (15-Crown-5)-(perchlorato-O,O')-sodium (KAPDUA)
565 (JSmol) -1650.9 -1768.7 18.8 5.3 Sodalite ((Na2O)3(NaCl)2(Al2O3)3(SiO2)6)
620 (JSmol) -2104.1 -2274.9 24.1 18.3 Nepheline ((KNa3O2)(Al2O3)2(SiO2)4)
626 (JSmol) -907.0 -977.4 50.3 22.4 Disodium potassium cyclo-triphosphate (Na2KP3O9) (ICSD 2346)
627 (JSmol) -885.7 -963.0 50.5 30.5 Sodium potassium trimetaphosphate (Na2KP3O9)
635 (JSmol) -3527.2 -4015.5 14.8 37.1 Hanksite (KCl)2(Na2O)22(SO3)18(CO2)4
670 (JSmol) -1627.9 -1516.6 17.5 23.2 Ulexite ((Na2O)(CaO)2(B2O3)5(H2O)16)
671 (JSmol) -697.4 -695.5 13.8 23.0 Gaylussite CaNa2(CO3)2 5(H2O)
687 (JSmol) -687.0 -729.2 14.4 43.4 Glauberite (CaNaSO4)
698 (JSmol) -3011.3 -2995.1 11.8 47.4 Thomsonite (Na2O)(CaO)4(Al2O3)5(SiO2)10(H2O)12
752 (JSmol) -420.4 -456.7 12.4 29.5 Na3(TiCl6)
766 (JSmol) -672.8 -793.6 15.6 77.3 Sodium hexafluorovanadate(iii) (Na3VF6) (ICSD 27347)
795 (JSmol) -317.4 -352.2 34.0 41.4 Sodium chromate (Na2CrO4) (ICSD 26330)
797 (JSmol) -554.1 -612.3 21.0 24.4 Kosmochlor (Si2CrNaO6)
818 (JSmol) -538.0 -555.0 34.3 25.3 Sodium dichromate (Na2Cr2O7) (ICSD 2534)
860 (JSmol) -681.6 -674.3 7.3 30.1 Sodium iron(III) EDTA trihydrate (JEPKEU)
899 (JSmol) -203.1 -248.3 43.8 56.2 Sodium tetracarbonyl-cobalt (FUBYOQ)
966 (JSmol) -607.3 -673.2 12.2 40.7 Disodium bis(oxalato-O,O')-copper(ii) dihydrate (CUOXNA10)
1059 (JSmol) -768.8 -703.6 21.2 68.4 Sodium hydrogen arsenate heptahydrate (Na2HAsO4 7(H2O))
1089 (JSmol) -181.3 -267.7 56.0 33.9 Sodium selenate (Na2SeO3) (ICSD 280941)
1090 (JSmol) -148.4 -271.8 40.1 28.9 Disodium selenate (Na2SeO4) (ICSD 150706)
1102 (JSmol) -456.0 -627.1 26.9 46.2 bis(15-Crown-5-sodium) bis(tetraselenido)-zinc (SAMZUB)
1110 (JSmol) -86.3 -106.5 -99.4 20.3 18.2 NaBr
1111 (JSmol) -79.9 -63.6 -129.6 27.9 33.2 Sodium bromate (NaBrO3) (ICSD 1302)
1259 (JSmol) -1641.6 -1829.2 9.8 82.8 Tri-sodium tris(dipicolinato-N,O,O')-yttrium nonahydrate (YAWPUI)
1264 (JSmol) -321.9 -342.3 17.7 12.0 Sodium yttrium(iii) tetrachloride (NaYCl4) (ICSD 1707980)
1287 (JSmol) -985.9 -975.2 19.7 25.6 bis(15-Crown-5-sodium) difluoro-tetrachloro-zirconium(iv) ((JAVKAS)
1327 (JSmol) -350.9 -342.8 -317.7 8.5 42.9 Sodium molybdate (Na2MoO4) (ICSD 151970)
1328 (JSmol) -713.6 -829.3 9.9 51.7 Tri-sodium hexakis(formato-O)-molybdenum(iii) (GICNAH)
1488 (JSmol) -530.8 -688.8 32.8 49.8 bis(15-Crown-5-sodium) bis(tetraselenido)-cadmium (SANBEO)
1544 (JSmol) -448.6 -488.9 16.7 14.0 Sodium hexafluoroantimonate (NaSbF6) (ICSD 77919)
1584 (JSmol) -205.8 -7208.2 29.9 73.3 catena-(hexakis(mu-2-Methanolato)-di-sodium ditelluride) (ZOMWON)
1585 (JSmol) -277.0 -.- 27.5 -.- Disodium tellurate (Na2TeO4) (ICSD 1492)
1613 (JSmol) -68.8 -73.2 -75.2 4.8 33.6 NaI
1614 (JSmol) -115.2 -93.6 -282.2 42.9 70.1 Sodium iodate (NaIO3) (ICSD 20168)
1615 (JSmol) -102.6 -93.3 -239.1 13.6 52.0 Sodium periodate (NaIO4) (ICSD 14287)
1754 (JSmol) -2012.0 -2018.8 40.7 42.0 Lithium sodium potassium cesium silicate (Li12Na2KCsSi4O16)
1874 (JSmol) -664.1 -926.9 7.3 11.7 Sm Complex Sparkle (CORKEZ)
1888 (JSmol) -389.4 -853.2 95.2 25.0 Gd Complex Sparkle (JOPJIH01)
1889 (JSmol) -849.5 -1058.2 16.5 45.5 Gd Complex Sparkle (CULNIG10)
1979 (JSmol) -2110.8 -2105.7 16.0 53.5 Sodium tetrakis(catecholato)-hafnium(iv) hydrate (HFCATH)
1999 (JSmol) -36.1 -48.9 24.3 20.6 (cryptand)-sodium tris(1,2,3-h-cycloocta-1,3,5-trienyl)-tantalum (OGISAY)
2000 (JSmol) -941.1 -1265.6 35.4 63.7 Trisodium octafluorotantalate (Na3TaF8) (ICSD 26611)
2001 (JSmol) -178.9 -170.9 21.9 10.5 15-Crown-5-sodium hexakis(phenylthiolato-S)-tantalum (KIGGEM)
2021 (JSmol) -369.2 -341.6 -382.8 27.0 37.1 Disodium tungstate (Na2WO4)
2110 (JSmol) -445.8 -505.3 19.4 25.2 Sodium hexanitroiridate (Na3Ir(NO3)6 (ICSD 39572)
2204 (JSmol) -477.6 -742.5 25.6 51.4 bis(15-Crown-5-sodium) bis(tetraselenido)-mercury (SANBAK)
2262 (JSmol) -461.3 -426.4 18.3 55.2 Sodium plumbate (Na6PbO4) (ICSD 21059)
2305 (JSmol) -410.6 -731.3 73.7 78.5 Sodium hexafluorobismuthate (NaBiF6) (ICSD 15120)