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 40 Molybdenum-containing Solids predicted using PM7 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 11.17 kcal/mol, for 10 solids
Average unsigned error in PM6 HoF: 285.77 kcal/mol, for 10 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1314 (JSmol) 0.0 -3.3 -1636.3 18.8 97.2 Molybdenum (Mo) (ICSD 643958) bcc
1315 (JSmol) -12.1 8.7 9.2 12.5 bis(Triethylammonium) dioxonium octacyano-molybdenum(iv) (TEAMOC)
1316 (JSmol) -178.1 -182.8 -178.7 36.0 34.7 Molybdenum(vi) trioxide (MoO3)
1317 (JSmol) -154.1 -154.0 15.1 15.1 Tetra-n-butylammonium h5-cyclopentadienyl-tricarbonyl-molybdenum (BATCOM)
1318 (JSmol) -342.9 -303.1 17.6 30.7 Lithium molybdate (Li2MoO4) (ICSD 92904)
1319 (JSmol) -200.9 -235.7 33.1 45.8 tetrakis(mu-2-Acetato)-di-molybdenum (MOLACE02)
1320 (JSmol) -291.6 -242.0 8.3 11.8 bis(Guanidinium) orthomolybdate (BAGPEE)
1321 (JSmol) -287.8 -288.2 26.5 39.6 Molybdenum oxide dihydrate(MoO5H4)
1322 (JSmol) -234.9 -222.7 -244.8 25.9 10.0 Molybdenum hexacarbonyl (Mo(CO)6) (ICSD 30809)
1323 (JSmol) -76.5 -71.7 7.8 16.2 Mo(IV)(CN)8 (PYCMOA)
1324 (JSmol) -163.3 -294.9 13.8 72.0 Molybdenum(iii) trifluoride (MoF3)
1325 (JSmol) -443.5 -454.8 11.1 15.4 p-Cycloheptatrienylium-tricarbonyl-molybdenum(0) tetrafluoroborate (CYHMOC10)
1326 (JSmol) -372.3 -370.0 -527.3 37.5 85.8 Molybdenum(vi) hexafluoride (MoF6) (ICSD 36219)
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)
1329 (JSmol) -413.8 -464.0 21.5 24.2 bis(p-Cyclopentadienyl)hydroxy-methylamino molybdenum(iv) hexafluorophosphate (CHAMOF)
1330 (JSmol) -56.2 -44.1 -895.9 31.0 71.8 Molybdenum disulfide (MoS2) (ICSD 601647)
1331 (JSmol) -85.2 -103.3 19.8 8.2 bis(Triethylammonium) bis(mu-2-sulfido)-(ethane-1,2-dithiolato-S,S')-disulfido-di-molybdenum(v) (DOLPAV)
1332 (JSmol) -85.9 -72.4 33.9 23.9 bis(Methylammonium) tetrathiomolybdate(vi) (ADEGEW)
1333 (JSmol) -567.2 -520.4 49.4 45.6 Chloro-dinitroso-(1-thia-4,7-diazacyclononane-N,N',S)-molybdenum hexafluorophosphate (SAVNOS)
1334 (JSmol) -96.2 -532.2 19.3 74.1 Molybdenum(iii) chloride (MoCl3)
1335 (JSmol) -63.9 -20.9 11.7 11.9 Trichloro-tris(pyridine) molybdenum (CLPYMO10)
1336 (JSmol) -417.2 -261.5 58.5 16.7 bis(Morpholinium) diaqua-hexachloro-di-molybdenum(ii) (BELWAQ)
1337 (JSmol) -321.1 -273.6 9.0 13.3 Trichloro-tris(urea)-molybdenum (BOHYEC)
1338 (JSmol) -313.8 -288.6 16.6 21.0 bis(Propane-1,3-diammonium) octachloro-di-molybdenum tetrahydrate (ZAXLIT)
1339 (JSmol) -615.2 -601.0 22.7 25.2 18-Crown-6 hydroxonium clathrate aqua-oxo-tetrachloro-molybdenum (JOKGOF01)
1340 (JSmol) -122.2 -154.8 26.2 22.6 Molybdenum(V) chloride (MoCl5)
1341 (JSmol) -358.2 -315.7 -364.8 32.2 13.7 Potassium molybdate (K2MoO4) (ICSD 16154)
1342 (JSmol) -394.1 -429.0 10.7 28.7 K3MoCl6
1343 (JSmol) -394.6 -460.8 16.5 41.2 Potassium hexachloromolybdate(III) (K3MoCl6) (ICSD 22134)
1344 (JSmol) -256.9 -239.5 -342.3 24.1 26.6 Iron molybdate (FeMoO4) (ICSD 312170)
1345 (JSmol) -22.6 -99.2 19.2 32.1 Molybdenum(iii) tribromide (MoBr3)
1346 (JSmol) -362.3 -362.0 68.2 59.8 bis(Morpholinium) diaqua-hexabromo-di-molybdenum(ii) (BELWEU)
1347 (JSmol) -538.5 -567.2 17.2 76.8 Oxonium aqua-tetrabromo-oxo-molybdenum 18-crown-6 (KUZTII)
1348 (JSmol) -273.1 -1251.3 8.9 79.2 Rubidium hexabromomolybdate(iv) (Rb2MoBr6) (ICSD 545162)
1349 (JSmol) -311.4 -257.9 18.0 55.4 tris(Pyridinium) tris(mu-2-chloro)-bis(trichloro-molybdenum(iii)) (DISNAU)
1350 (JSmol) -517.9 -640.2 22.4 33.3 Potassium (mu-2-acetato-O,O')-bis(mu-2-hydroxo)-(mu-2-N,N,N',N'-ethylenediaminetetra-acetato-N,N',O,O',O'',O''')-di-molybdenum(iii) bis(molybdenum(iii)) (HAENMO)
1351 (JSmol) -2160.8 -2033.6 15.1 12.0 Keggin (PIJFUJ)
1698 (JSmol) -29.8 -34.5 -119.7 19.2 54.3 Molybdenum(iii) triiodide (MoI3)
2277 (JSmol) -251.4 -247.0 -252.5 2.1 11.0 Wulfenite (PbMoO4)