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4917 Bicyclopentadienyl dithioisopropyl molybdenum

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  #           Species Formula
  4907 Molybdenum(III) tetrafluoride 2EF4Mo
  4908 Molybdenum(VI) oxide tetrafluorideOF4Mo
  4909 Molybdenum oxide tetrafluoride (Geo)OF4Mo
  4910 Molybdenum(V) pentafluorideF5Mo
  4911 d0 [Mo(VI)F6] 1A1gF6Mo
  4912 Mo(VI)F6 d0 (Geo)F6Mo
  4913 Molybdenum(VI) hexafluoride (Geo)F6Mo
  4914 Molybdenum(VI) hexafluorideF6Mo
  4915 Molybdenum(V) sulfide trifluorideF3SMo
  4916 Molybdenum(VI) sulfide tetrafluorideF4SMo
  4917 Bicyclopentadienyl dithioisopropyl molybdenum C16H24S2Mo
  4918 Bicyclopentadienyl dithiopropyl molybdenumC16H24S2Mo
  4919 Bicyclopentadienyl di(thio-n-butyl) molybdenumC18H28S2Mo
  4920 Bicyclopentadienyl di(thio-t-butyl) molybdenumC18H28S2Mo
  4921 Mo(VI)S2O2N2 (FINJOB) (Geo)C8H20N2O2S2Mo
  4922 Mo(VI)S2O2N2 (FINJOB)C8H20N2O2S2Mo
  4923 Mo(VI)S4(2-) (AMEHEF) (Geo)S4Mo
  4924 Mo(VI)S4(2-) (AMEHEF)S4Mo
  4925 Molybdenum(I) chloride (Geo)ClMo
  4926 Molybdenum(I) chlorideClMo
  4927 Bicyclopentadienyl molybdenum dichlorideC10H10Cl2Mo



DHf: 15.9 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.

  
 SHIFT=5 UHF TRIPLET
Bicyclopentadienyl dithioisopropyl molybdenum
 H=15.9 HR=NIST
 Mo         0.00000000 +0    0.0000000 +0    0.0000000 +0                      0.0000
  C         2.24147554 +1    0.0000000 +0    0.0000000 +0    1    0    0       0.0000
  C         1.47832381 +1  111.6001106 +1    0.0000000 +0    2    1    0       0.0000
  C         1.40458972 +1  109.6595132 +1   75.2895678 +1    3    2    1       0.0000
  C         1.40754825 +1  109.6881436 +1    0.6043993 +1    4    3    2       0.0000
  C         1.47947263 +1  109.4057305 +1   -1.6109893 +1    5    4    3       0.0000
  C         2.56361044 +1  120.0672913 +1    5.7996557 +1    1    2    3       0.0000
  C         1.44226477 +1   70.4957816 +1 -179.4845764 +1    7    1    2       0.0000
  C         1.43909571 +1  107.6834878 +1   67.9195392 +1    8    7    1       0.0000
  C         1.42885184 +1  108.0007675 +1   -4.6219286 +1    9    8    7       0.0000
  C         1.41589477 +1   73.5314200 +1  116.7225417 +1    7    1    8       0.0000
  C         3.42458873 +1  101.7630721 +1  178.3884700 +1    1    2    6       0.0000
  C         3.82653717 +1  100.9061984 +1   93.6661796 +1    1    2   12       0.0000
  C         1.51827915 +1  137.7486264 +1  -63.7250075 +1   12    1    2       0.0000
  C         1.51912235 +1  106.8235756 +1 -153.8725479 +1   13    1    2       0.0000
  C         1.51854751 +1  103.6764073 +1  150.8604264 +1   12    1   14       0.0000
  C         1.51828280 +1  106.6303294 +1  121.5694165 +1   13    1   15       0.0000
  S         1.84847077 +1   40.7597826 +1 -100.7529422 +1   12    1   16       0.0000
  S         1.81618321 +1    1.6043990 +1  106.1477437 +1   13    1   17       0.0000
  H         1.09214730 +1  119.1442387 +1 -143.7372920 +1    2    1    3       0.0000
  H         1.07406148 +1  123.4561612 +1  179.0678449 +1    3    2    4       0.0000
  H         1.07561257 +1  125.1828105 +1  179.4150358 +1    4    3    5       0.0000
  H         1.07043292 +1  126.8677793 +1  178.8337973 +1    5    4    6       0.0000
  H         1.09077357 +1  117.9417604 +1  142.3661878 +1    6    5    4       0.0000
  H         1.08345632 +1  124.7732764 +1  123.0109997 +1    7    1   11       0.0000
  H         1.07975552 +1  125.6461438 +1  168.0220433 +1    8    7    9       0.0000
  H         1.08147994 +1  125.6349438 +1  176.0007136 +1    9    8   10       0.0000
  H         1.08106151 +1  126.3298916 +1  173.5666728 +1   10    9    8       0.0000
  H         1.08219831 +1  126.4605541 +1  121.4508194 +1   11    7    1       0.0000
  H         1.11477361 +1   73.3650566 +1 -151.9617083 +1   12    1   18       0.0000
  H         1.11569409 +1  107.5503106 +1   86.9525972 +1   13    1    2       0.0000
  H         1.09672944 +1  111.3863096 +1 -149.1818288 +1   14   12    1       0.0000
  H         1.09768210 +1  111.8641391 +1  120.4323462 +1   14   12   32       0.0000
  H         1.09925699 +1  111.9182152 +1  119.6898109 +1   14   12   33       0.0000
  H         1.09784159 +1  111.2036974 +1  179.3986445 +1   15   13    1       0.0000
  H         1.09762227 +1  111.9856948 +1  119.9890091 +1   15   13   35       0.0000
  H         1.09847678 +1  112.2411143 +1  120.3005690 +1   15   13   36       0.0000
  H         1.09900414 +1  111.8851010 +1   17.9257657 +1   16   12    1       0.0000
  H         1.09934618 +1  111.7012151 +1 -119.5750285 +1   16   12   38       0.0000
  H         1.09636261 +1  111.4518683 +1 -119.7723176 +1   16   12   39       0.0000
  H         1.09918732 +1  111.8020042 +1   60.9980292 +1   17   13    1       0.0000
  H         1.09946466 +1  112.2684745 +1 -119.3986248 +1   17   13   41       0.0000
  H         1.09688726 +1  111.5102373 +1 -120.3482980 +1   17   13   42       0.0000