Accuracy

Mo(VI)S2O2N2 (FINJOB)   4855 Mo(VI)S2O2N2 (FINJOB)

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    #  Species Formula
  4845 Mo(VI)F6 d0 (Geo)F6Mo
  4846 Molybdenum(VI) hexafluoride (Geo)F6Mo
  4847 Molybdenum(VI) hexafluorideF6Mo
  4848 Molybdenum(V) sulfide trifluorideF3SMo
  4849 Molybdenum(VI) sulfide tetrafluorideF4SMo
  4850 Bicyclopentadienyl dithioisopropyl molybdenumC16H24S2Mo
  4851 Bicyclopentadienyl dithiopropyl molybdenumC16H24S2Mo
  4852 Bicyclopentadienyl di(thio-n-butyl) molybdenumC18H28S2Mo
  4853 Bicyclopentadienyl di(thio-t-butyl) molybdenumC18H28S2Mo
  4854 Mo(VI)S2O2N2 (FINJOB) (Geo)C8H20N2O2S2Mo
  4855 Mo(VI)S2O2N2 (FINJOB) C8H20N2O2S2Mo
  4856 Mo(VI)S4(2-) (AMEHEF) (Geo)S4Mo
  4857 Mo(VI)S4(2-) (AMEHEF)S4Mo
  4858 Molybdenum(I) chloride (Geo)ClMo
  4859 Molybdenum(I) chlorideClMo
  4860 Bicyclopentadienyl molybdenum dichlorideC10H10Cl2Mo
  4861 mo(cp)2Cl2C10H10Cl2Mo
  4862 Molybdenum(VI) dichloride dioxideO2Cl2Mo
  4863 Molybdenum(VI) dioxide dichlorideO2Cl2Mo
  4864 Molybdenum dioxide dichloride (Geo)O2Cl2Mo
  4865 Mo(VI)O2Cl2N2 (AGANIF) (Geo)C10H8N2O2Cl2Mo


ΔHf: -152.1 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.
  
 PM7
Mo(VI)S2O2N2 (FINJOB)
 H=-152.1 HR=PW91D
 Mo     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.43474289 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.43508615 +1  146.5552232 +1    0.0000000 +0     1     2     0
  O     1.70105016 +1   96.6853633 +1  126.3731139 +1     1     2     3
  O     1.69984968 +1  103.5426813 +1  104.8282633 +1     1     2     4
  N     2.38951898 +1   76.0464185 +1   85.9445838 +1     1     2     5
  N     2.42587654 +1   79.5575894 +1   85.9120988 +1     1     2     6
  C     1.84207429 +1  107.0075324 +1   43.1040696 +1     2     1     3
  C     1.51484986 +1  117.1723079 +1  -26.3780850 +1     6     1     2
  C     1.53093274 +1  108.5779826 +1  -73.6009206 +1     9     6     1
  C     1.54170431 +1  109.5363959 +1 -119.5353318 +1     9     6    10
  C     1.84201564 +1  103.1854527 +1   66.1484872 +1     3     1     2
  C     1.51187561 +1  120.8520824 +1 -158.7715976 +1     7     1     2
  C     1.53566012 +1  109.3173999 +1   96.8206942 +1    13     7     1
  C     1.54129190 +1  109.6024188 +1  119.3206702 +1    13     7    14
  H     1.10218445 +1  108.3595543 +1  -99.4763610 +1     8     2     1
  H     1.10642258 +1  106.7817343 +1 -114.4940613 +1     8     2    16
  H     1.09524941 +1  112.3458880 +1  -67.4553751 +1    10     9     6
  H     1.10532564 +1  112.0734746 +1  119.9700788 +1    10     9    18
  H     1.09565308 +1  111.4566065 +1  119.2181266 +1    10     9    19
  H     1.09563272 +1  111.8425011 +1   60.6705531 +1    11     9     6
  H     1.09753904 +1  110.6802943 +1  118.8320838 +1    11     9    21
  H     1.09416273 +1  112.4708910 +1  119.5818158 +1    11     9    22
  H     1.10502374 +1  106.9508480 +1 -168.6110661 +1    12     3     1
  H     1.10681315 +1  108.0837317 +1 -114.5577479 +1    12     3    24
  H     1.09876665 +1  110.6014815 +1  176.1582873 +1    14    13     7
  H     1.09522672 +1  112.5042858 +1  118.4158565 +1    14    13    26
  H     1.09491889 +1  112.2149926 +1  122.2858807 +1    14    13    27
  H     1.09678917 +1  111.0718156 +1  178.0153019 +1    15    13     7
  H     1.09708959 +1  112.0554406 +1 -119.2523511 +1    15    13    29
  H     1.09506021 +1  111.9718410 +1 -121.2022523 +1    15    13    30
  H     1.02872779 +1  103.7246250 +1 -120.8195577 +1     6     1     9
  H     1.02337834 +1  108.9599993 +1 -113.5440501 +1     6     1    32
  H     1.02167159 +1  112.2051471 +1  132.4122837 +1     7     1    13
  H     1.03250661 +1   96.0911354 +1  110.3315826 +1     7     1    34