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)