Time stamp: Sun Jul 12 17:28:18 2020 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 and PM6-D3H4 with X-Ray

(All solids - Periodic Table - Home - Accuracy - Manual)

Average unsigned error in PM7 HoF: 11.46 kcal/mol, for 10 solids
Average unsigned error in PM6-D3H4 HoF: 253.68 kcal/mol, for 9 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1380  (JSmol)              -622.0     -614.6       19.3   26.1   18-Crown-6 hydroxonium clathrate aqua-oxo-tetrachloro-molybdenum (JOKGOF01)
  1381  (JSmol)              -608.2     -532.2       42.5   45.4   Chloro-dinitroso-(1-thia-4,7-diazacyclononane-N,N',S)-molybdenum hexafluorophosphate (SAVNOS)
  1382  (JSmol)              -342.8     -310.3       14.0   30.8   Lithium molybdate (Li2MoO4) (ICSD 92904)
  1383  (JSmol)              -114.1     -145.5       18.4   15.0   Mo(IV)(CN)8 (PYCMOA)
  1384  (JSmol)     0.0        -3.3    -1253.1       18.8   96.4   Molybdenum (Mo) (ICSD 643958) bcc
  1385  (JSmol)   -56.2       -43.6     -807.7       31.0   73.5   Molybdenum disulfide (MoS2) (ICSD 601647)
  1386  (JSmol)  -234.9      -226.0     -259.4       32.2   10.8   Molybdenum hexacarbonyl (Mo(CO)6) (ICSD 30809)
  1387  (JSmol)              -291.5     -304.8       28.0   38.3   Molybdenum oxide dihydrate(MoO5H4)
  1388  (JSmol)              -122.5     -163.6       28.1   22.1   Molybdenum(V) chloride (MoCl5)
  1389  (JSmol)               -94.8     -549.7       21.5   77.5   Molybdenum(iii) chloride (MoCl3)
  1390  (JSmol)              -163.8     -303.7       13.1   72.5   Molybdenum(iii) trifluoride (MoF3)
  1391  (JSmol)  -372.3      -380.6        -.-       44.8    -.-   Molybdenum(vi) hexafluoride (MoF6) (ICSD 36219)
  1392  (JSmol)  -178.1      -182.5     -183.7       41.5   34.2   Molybdenum(vi) trioxide (MoO3)
  1393  (JSmol)  -350.9      -341.6     -324.9       10.0   41.8   Sodium molybdate (Na2MoO4) (ICSD 151970)
  1394  (JSmol)              -154.2     -142.5       15.1   12.3   Tetra-n-butylammonium h5-cyclopentadienyl-tricarbonyl-molybdenum (BATCOM)
  1395  (JSmol)              -717.2     -855.2       15.7   51.7   Tri-sodium hexakis(formato-O)-molybdenum(iii) (GICNAH)
  1396  (JSmol)               -66.5      -51.7       19.1   10.8   Trichloro-tris(pyridine) molybdenum (CLPYMO10)
  1397  (JSmol)              -329.5     -295.3       10.6   12.4   Trichloro-tris(urea)-molybdenum (BOHYEC)
  1398  (JSmol)              -312.0     -281.9       22.7   22.9   bis(Guanidinium) orthomolybdate (BAGPEE)
  1399  (JSmol)               -88.9      -72.6       34.9   27.8   bis(Methylammonium) tetrathiomolybdate(vi) (ADEGEW)
  1400  (JSmol)              -409.7     -263.2       59.7   19.8   bis(Morpholinium) diaqua-hexachloro-di-molybdenum(ii) (BELWAQ)
  1401  (JSmol)              -314.8     -290.5       15.7   25.6   bis(Propane-1,3-diammonium) octachloro-di-molybdenum tetrahydrate (ZAXLIT)
  1402  (JSmol)               -86.4     -102.6       14.2    8.6   bis(Triethylammonium) bis(mu-2-sulfido)-(ethane-1,2-dithiolato-S,S')-disulfido-di-molybdenum(v) (DOLPAV)
  1403  (JSmol)               -16.2      -14.6        9.2   13.4   bis(Triethylammonium) dioxonium octacyano-molybdenum(iv) (TEAMOC)
  1404  (JSmol)              -400.0     -480.1       18.5   24.7   bis(p-Cyclopentadienyl)hydroxy-methylamino molybdenum(iv) hexafluorophosphate (CHAMOF)
  1405  (JSmol)              -444.2     -474.5       14.0   15.9   p-Cycloheptatrienylium-tricarbonyl-molybdenum(0) tetrafluoroborate (CYHMOC10)
  1406  (JSmol)              -203.4     -236.8       27.9   45.1   tetrakis(mu-2-Acetato)-di-molybdenum (MOLACE02)
  1407  (JSmol)  -358.2      -314.3     -372.6       32.3   13.7   Potassium molybdate (K2MoO4) (ICSD 16154)
  1408  (JSmol)              -392.2     -441.8       10.4   30.1   K3MoCl6
  1409  (JSmol)              -393.7     -470.5       15.6   42.8   Potassium hexachloromolybdate(III) (K3MoCl6) (ICSD 22134)
  1410  (JSmol)  -256.9      -240.0     -355.6       26.6   23.9   Iron molybdate (FeMoO4) (ICSD 312170)
  1411  (JSmol)               -19.6     -108.0       19.2   32.5   Molybdenum(iii) tribromide (MoBr3)
  1412  (JSmol)              -357.8        -.-       68.1    -.-   bis(Morpholinium) diaqua-hexabromo-di-molybdenum(ii) (BELWEU)
  1413  (JSmol)              -550.6     -564.0       18.3   79.1   Oxonium aqua-tetrabromo-oxo-molybdenum 18-crown-6 (KUZTII)
  1414  (JSmol)             88147.4     3040.4       99.8    -.-   Rubidium hexabromomolybdate(iv) (Rb2MoBr6) (ICSD 545162)
  1415  (JSmol)              -317.5     -301.2       23.7   57.0   tris(Pyridinium) tris(mu-2-chloro)-bis(trichloro-molybdenum(iii)) (DISNAU)
  1416  (JSmol)              -520.9        -.-       27.8    -.-   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)
  1417  (JSmol)             -2190.4    -2154.1       12.7   11.6   Keggin (PIJFUJ)
  1764  (JSmol)   -29.8       -29.5     -130.5       23.5   55.6   Molybdenum(iii) triiodide (MoI3)
  2345  (JSmol)  -251.4      -258.1     -260.1       44.4   16.0   Wulfenite (PbMoO4)