Accuracy

mo(iii)(ox)3   4830 Mo(III)(Ox)3

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  4820 Mo(VI)O5 (BOWRUA) (Geo)C4H8O5Mo
  4821 Mo(VI)O5 (BOWRUA)C4H8O5Mo
  4822 Mo(II)(H2O)6H12O6Mo
  4823 Mo(II)(H2O)6 (Geo)H12O6Mo
  4824 Molybdenum hexacarbonyl (Geo)C6O6Mo
  4825 Molybdenum hexacarbonylC6O6Mo
  4826 Molybdenum dioxide di(acetylacetonate)C10H14O6Mo
  4827 Mo(acac)3C15H21O6Mo
  4828 Mo(III)O6 (ACACMO) (Geo)C15H21O6Mo
  4829 Mo(III)O6 (ACACMO)C15H21O6Mo
  4830 Mo(III)(Ox)3 C6O12Mo
  4831 Mo(III)(Ox)3 (Geo)C6O12Mo
  4832 Molybdenum(I) fluoride (Geo)FMo
  4833 Mo(VI)O5FN(-) (AFXPCM) (Geo)C7H3NO7FMo
  4834 Mo(VI)O5FN(-) (AFXPCM)C7H3NO7FMo
  4835 Molybdenum(II) difluorideF2Mo
  4836 Molybdenum(VI) difluoride dioxideO2F2Mo
  4837 Molybdenum(VI) dioxide difluorideO2F2Mo
  4838 Molybdenum dioxide difluoride (Geo)O2F2Mo
  4839 Molybdenum(III) trifluorideF3Mo
  4840 Molybdenum(IV) tetrafluorideF4Mo


ΔHf: -483.1 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 CHARGE=-3 UHF QUARTET PM7
Mo(III)(Ox)3
 H=-483.1 HR=PW91D
 Mo     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.13302993 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.10329439 +1   73.2325803 +1    0.0000000 +0     1     2     0
  O     1.95507461 +1  144.8401892 +1  -32.7642116 +1     1     2     3
  O     1.95623117 +1  117.1787693 +1 -101.5689399 +1     1     2     4
  O     2.10494943 +1   77.9241765 +1  157.6718929 +1     1     2     3
  O     2.13224922 +1   73.2917922 +1  -75.8435935 +1     1     2     6
  C     1.28479142 +1  120.5883017 +1    4.6317884 +1     2     1     3
  C     1.28493530 +1  121.9631279 +1   -1.7341664 +1     3     1     2
  C     1.37132548 +1  123.4250645 +1 -115.0873718 +1     4     1     2
  C     1.37096495 +1  123.3800622 +1 -116.5287176 +1     5     1     7
  C     1.28473233 +1  121.9388063 +1  -78.0317642 +1     6     1     2
  C     1.28478502 +1  120.6523048 +1   87.0231292 +1     7     1     2
  O     1.22051737 +1  124.9968971 +1 -179.3288925 +1    12     6     1
  O     1.22103940 +1  124.8535807 +1  172.3509174 +1    13     7     1
  O     1.23233383 +1  120.3316167 +1 -175.5185882 +1    10     4     1
  O     1.23220294 +1  120.3573127 +1 -175.1686482 +1    11     5     1
  O     1.22114911 +1  124.8667791 +1  172.5115554 +1     8     2     1
  O     1.22037936 +1  124.9962700 +1 -179.6740476 +1     9     3     1