Accuracy

Tc(IV)S2Cl4 (WAJFOD)   4992 Tc(IV)S2Cl4 (WAJFOD)

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    #  Species Formula
  4982 Tc(III)P4Cl2(+) (BAJDOF10) (Geo)C12H32P4Cl2Tc
  4983 Technetium(III) trichloride (Geo)Cl3Tc
  4984 Technetium(III) trichlorideCl3Tc
  4985 Tc(III)N3Cl3 (JEVMAY) (Geo)C18H21N3Cl3Tc
  4986 Tc(III)N3Cl3 (JEVMAY)C18H21N3Cl3Tc
  4987 Technetium(II) tetrachloride 6A1Cl4Tc
  4988 Tc(V)Cl4O(-) (VAVVAP01) (Geo)OCl4Tc
  4989 Tc(V)Cl4O(-) (VAVVAP01)OCl4Tc
  4990 Tc(IV)Cl4P2 (LALGUA) (Geo)C6H18P2Cl4Tc
  4991 Tc(IV)S2Cl4 (WAJFOD) (Geo)C8H16S2Cl4Tc
  4992 Tc(IV)S2Cl4 (WAJFOD) C8H16S2Cl4Tc
  4993 Tc(IV)Cl6(2-) (CIMFEJ) (Geo)Cl6Tc
  4994 Tc(IV)Cl6(2-) (CIMFEJ)Cl6Tc
  4995 Technetium(I) bromide (Geo)BrTc
  4996 Technetium(I) bromideBrTc
  4997 Technetium(III) oxide bromide (Geo)OBrTc
  4998 Technetium(III) oxide bromideOBrTc
  4999 Tc(CO)5BrC5O5BrTc
  5000 Tc(CO)5Br (Geo)C5O5BrTc
  5001 Technetium(III) tribromide (Geo)Br3Tc
  5002 Technetium(III) tribromideBr3Tc


ΔHf: -106.5 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.
  
 UHF PM7
Tc(IV)S2Cl4 (WAJFOD)
 H=-106.5 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.32816745 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.32222895 +1   90.8256960 +1    0.0000000 +0     1     2     0
  S     2.40052543 +1   88.9936712 +1   88.5975030 +1     1     2     3
  C     1.83749029 +1  107.7313567 +1  -37.9945427 +1     4     1     2
  H     1.11162146 +1  113.4836055 +1   -7.3545835 +1     5     4     1
  H     1.10599148 +1  109.3197128 +1  117.4629457 +1     5     4     6
  C     1.52433429 +1  105.1014202 +1  121.5423097 +1     5     4     7
  H     1.10863788 +1  110.6800087 +1  156.6350576 +1     8     5     4
  H     1.10740786 +1  111.5161601 +1  116.6461048 +1     8     5     9
  C     1.53721403 +1  108.5204523 +1  122.2019284 +1     8     5    10
  H     1.10606282 +1  110.7727632 +1 -164.8240504 +1    11     8     5
  H     1.11337499 +1  110.1201492 +1 -115.5747370 +1    11     8    12
  C     1.52470767 +1  109.1779627 +1 -121.7926309 +1    11     8    13
  H     1.10683758 +1  112.0912337 +1  -90.1857120 +1    14    11     8
  H     1.11015445 +1  111.3795738 +1 -117.6989504 +1    14    11    15
 Cl     2.32839816 +1   90.9724364 +1 -179.9583777 +1     1     4     2
 Cl     2.32236454 +1   89.2033026 +1   91.3824336 +1     1     2     4
  S     2.40066596 +1   90.9958693 +1   88.5747162 +1     1     2    18
  C     1.83736825 +1  107.7580010 +1 -142.1763244 +1    19     1     2
  H     1.11158715 +1  113.4714198 +1    7.2654123 +1    20    19     1
  H     1.10603547 +1  109.3176673 +1 -117.4472707 +1    20    19    21
  C     1.52431901 +1  105.1201192 +1 -121.5780951 +1    20    19    22
  H     1.10860198 +1  110.6769047 +1 -156.5983968 +1    23    20    19
  H     1.10743629 +1  111.5180163 +1 -116.6571413 +1    23    20    24
  C     1.53715205 +1  108.5121113 +1 -122.1950223 +1    23    20    25
  H     1.10609163 +1  110.7723168 +1  164.7955300 +1    26    23    20
  H     1.11333147 +1  110.1197551 +1  115.5762165 +1    26    23    27
  C     1.52478600 +1  109.1849388 +1  121.7967987 +1    26    23    28
  H     1.10687320 +1  112.0963640 +1   90.2153474 +1    29    26    23
  H     1.11014792 +1  111.3664064 +1  117.7107376 +1    29    26    30