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 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: 12.61 kcal/mol, for 10 solids
Average unsigned error in PM6-D3H4 HoF: 253.70 kcal/mol, for 9 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1384 (JSmol) -623.3 -616.3 19.2 25.7 18-Crown-6 hydroxonium clathrate aqua-oxo-tetrachloro-molybdenum (JOKGOF01)
1385 (JSmol) -609.9 -532.4 42.5 44.3 Chloro-dinitroso-(1-thia-4,7-diazacyclononane-N,N',S)-molybdenum hexafluorophosphate (SAVNOS)
1386 (JSmol) -343.0 -310.3 13.9 30.8 Lithium molybdate (Li2MoO4) (ICSD 92904)
1387 (JSmol) -116.0 -147.7 18.4 15.0 Mo(IV)(CN)8 (PYCMOA)
1388 (JSmol) 0.0 -4.6 -1253.1 21.8 96.4 Molybdenum (Mo) (ICSD 643958) bcc
1389 (JSmol) -56.2 -43.5 -807.7 31.0 73.5 Molybdenum disulfide (MoS2) (ICSD 601647)
1390 (JSmol) -234.9 -225.9 -259.4 32.2 10.8 Molybdenum hexacarbonyl (Mo(CO)6) (ICSD 30809)
1391 (JSmol) -291.2 -304.3 28.2 38.6 Molybdenum oxide dihydrate(MoO5H4)
1392 (JSmol) -122.8 -163.6 27.5 22.6 Molybdenum(V) chloride (MoCl5)
1393 (JSmol) -95.0 -549.8 21.5 77.5 Molybdenum(iii) chloride (MoCl3)
1394 (JSmol) -163.8 -303.8 13.2 72.5 Molybdenum(iii) trifluoride (MoF3)
1395 (JSmol) -372.3 -381.5 -.- 44.8 -.- Molybdenum(vi) hexafluoride (MoF6) (ICSD 36219)
1396 (JSmol) -178.1 -182.4 -183.7 41.5 34.2 Molybdenum(vi) trioxide (MoO3)
1397 (JSmol) -350.9 -341.6 -324.9 10.1 41.8 Sodium molybdate (Na2MoO4) (ICSD 151970)
1398 (JSmol) -162.6 -144.0 12.4 11.2 Tetra-n-butylammonium h5-cyclopentadienyl-tricarbonyl-molybdenum (BATCOM)
1399 (JSmol) -717.4 -855.3 15.7 52.1 Tri-sodium hexakis(formato-O)-molybdenum(iii) (GICNAH)
1400 (JSmol) -66.2 -51.8 19.0 10.6 Trichloro-tris(pyridine) molybdenum (CLPYMO10)
1401 (JSmol) -327.1 -296.6 10.2 18.4 Trichloro-tris(urea)-molybdenum (BOHYEC)
1402 (JSmol) -308.6 -281.4 22.7 24.2 bis(Guanidinium) orthomolybdate (BAGPEE)
1403 (JSmol) -88.9 -75.6 34.9 25.9 bis(Methylammonium) tetrathiomolybdate(vi) (ADEGEW)
1404 (JSmol) -418.0 -264.1 59.7 21.6 bis(Morpholinium) diaqua-hexachloro-di-molybdenum(ii) (BELWAQ)
1405 (JSmol) -315.7 -290.8 15.7 25.1 bis(Propane-1,3-diammonium) octachloro-di-molybdenum tetrahydrate (ZAXLIT)
1406 (JSmol) -86.3 -95.3 14.4 11.2 bis(Triethylammonium) bis(mu-2-sulfido)-(ethane-1,2-dithiolato-S,S')-disulfido-di-molybdenum(v) (DOLPAV)
1407 (JSmol) -22.4 -14.7 9.6 14.1 bis(Triethylammonium) dioxonium octacyano-molybdenum(iv) (TEAMOC)
1408 (JSmol) -400.0 -475.4 18.5 26.4 bis(p-Cyclopentadienyl)hydroxy-methylamino molybdenum(iv) hexafluorophosphate (CHAMOF)
1409 (JSmol) -444.8 -474.6 14.0 15.8 p-Cycloheptatrienylium-tricarbonyl-molybdenum(0) tetrafluoroborate (CYHMOC10)
1410 (JSmol) -203.8 -236.7 28.0 45.1 tetrakis(mu-2-Acetato)-di-molybdenum (MOLACE02)
1411 (JSmol) -358.2 -314.5 -372.6 32.3 13.7 Potassium molybdate (K2MoO4) (ICSD 16154)
1412 (JSmol) -391.7 -441.8 10.3 30.1 K3MoCl6
1413 (JSmol) -394.5 -470.5 15.9 42.8 Potassium hexachloromolybdate(III) (K3MoCl6) (ICSD 22134)
1414 (JSmol) -256.9 -239.9 -355.7 26.5 24.0 Iron molybdate (FeMoO4) (ICSD 312170)
1415 (JSmol) -19.9 -108.0 19.2 32.5 Molybdenum(iii) tribromide (MoBr3)
1416 (JSmol) -364.3 -.- 68.1 -.- bis(Morpholinium) diaqua-hexabromo-di-molybdenum(ii) (BELWEU)
1417 (JSmol) -550.3 -564.9 18.2 79.3 Oxonium aqua-tetrabromo-oxo-molybdenum 18-crown-6 (KUZTII)
1418 (JSmol) 3173.4 3039.2 99.8 -.- Rubidium hexabromomolybdate(iv) (Rb2MoBr6) (ICSD 545162)
1419 (JSmol) -317.7 -301.8 23.7 57.2 tris(Pyridinium) tris(mu-2-chloro)-bis(trichloro-molybdenum(iii)) (DISNAU)
1420 (JSmol) -522.0 -.- 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)
1421 (JSmol) -2189.1 -2159.4 12.5 12.3 Keggin (PIJFUJ)
1771 (JSmol) -29.8 -25.2 -130.5 22.4 55.7 Molybdenum(iii) triiodide (MoI3)
2353 (JSmol) -251.4 -263.2 -260.1 49.1 16.1 Wulfenite (PbMoO4)