Accuracy

cyclopentadienyl molybdenum nitrosyl dicarbonyl   4814 Cyclopentadienyl molybdenum nitrosyl dicarbonyl

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    #  Species Formula
  4804 Mo(II)(NH3)6H18N6Mo
  4805 Mo(II)(NH3)6 (Geo)H18N6Mo
  4806 Mo(III)(CN)6 4A2gC6N6Mo
  4807 Mo(VI)C5O (ACESEG) (Geo)C6H18OMo
  4808 Mo(VI)C5O (ACESEG)C6H18OMo
  4809 Molybdenum(IV) oxideO2Mo
  4810 Dimethyl molybdenium(VI) dioxide (Geo)C2H6O2Mo
  4811 Mo(VI)C4O2 (ACESIK) (Geo)C6H18O2Mo
  4812 Mo(VI)C4O2 (ACESIK)C6H18O2Mo
  4813 Molybdenum(VI) oxideO3Mo
  4814 Cyclopentadienyl molybdenum nitrosyl dicarbonyl C7H5NO3Mo
  4815 Cyclopentadienyl molybdenum nitrosyl dicarbonyl (Geo)C7H5NO3Mo
  4816 Mo(II)C5ON2 (ACPSMO) (Geo)C23H20N2O3Mo
  4817 Mo(VI)O4(2-) (CHAMMO) (Geo)O4Mo
  4818 Mo(VI)O4(2-) (CHAMMO)O4Mo
  4819 Molybdic acid (H2MoO4)H2O4Mo
  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


ΔHf: -67.4 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.
  
 SHIFT=80 PULAY PM7
Cyclopentadienyl molybdenum nitrosyl dicarbonyl
 H=-67.4 HR=PW91D
 Mo     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.50393095 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.41840040 +1   77.9278255 +1    0.0000000 +0     2     1     0
  C     1.42873039 +1  108.1494915 +1   64.8117761 +1     3     2     1
  C     1.41881373 +1  108.1076490 +1    0.0091697 +1     4     3     2
  C     1.43590417 +1   70.3671533 +1  114.5329298 +1     2     1     3
  H     1.07239139 +1  123.4189538 +1  120.0840127 +1     2     1     6
  H     1.07085446 +1  126.1840501 +1  175.4993035 +1     3     2     4
  H     1.07051136 +1  125.5410325 +1  175.4770811 +1     4     3     5
  H     1.07267931 +1  125.9324135 +1  172.8117178 +1     5     4     3
  H     1.06992181 +1  125.8058742 +1  120.8720606 +1     6     2     1
  C     1.99441991 +1  128.1149981 +1 -129.5548672 +1     1     2     3
  C     1.99422602 +1   88.7184200 +1  -83.7592616 +1     1     2    12
  N     1.83936544 +1  143.2288660 +1  -85.3611623 +1     1     2    13
  O     1.16094094 +1  151.4992570 +1  179.2872727 +1    12     2     1
  O     1.16107386 +1  128.2407423 +1 -179.8554142 +1    13     2     1
  O     1.20083114 +1  160.2980503 +1 -172.3753357 +1    14     2     1