Accuracy

Tc(II)N4Cl2 (ZOPWAC)   4981 Tc(II)N4Cl2 (ZOPWAC)

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    #  Species Formula
  4971 Tc(Cp)2Cl (VICLIC)C10H10ClTc
  4972 Tc(V)N2O3Cl (DAGSOT) (Geo)C17H16N2O3ClTc
  4973 Tc(V)N2O3Cl (DAGSOT)C17H16N2O3ClTc
  4974 Tc(CO)5ClC5O5ClTc
  4975 Tc(CO)5Cl (Geo)C5O5ClTc
  4976 Tc(V)S3OCl (AMOMOE) (Geo)C4H8OS3ClTc
  4977 Tc(V)S3OCl (AMOMOE)C4H8OS3ClTc
  4978 Tc(III)N4Cl2(+) (YOMRUN) (Geo)C8H12N4Cl2Tc
  4979 Tc(III)N4Cl2(+) (YOMRUN)C8H12N4Cl2Tc
  4980 Tc(II)N4Cl2 (ZOPWAC) (Geo)C20H20N4Cl2Tc
  4981 Tc(II)N4Cl2 (ZOPWAC) C20H20N4Cl2Tc
  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


ΔHf: 57.1 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.
  
 UHF PM7
Tc(II)N4Cl2 (ZOPWAC)
 H=57.1 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.37250555 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.05500887 +1   90.0367908 +1    0.0000000 +0     1     2     0
  C     1.36042667 +1  120.3851281 +1   42.6309309 +1     3     1     2
  C     1.39586226 +1  121.4726221 +1 -179.2771360 +1     4     3     1
  C     1.39317752 +1  119.3873779 +1   -0.2179040 +1     5     4     3
  C     1.39310746 +1  119.0315725 +1    0.0370142 +1     6     5     4
  C     1.36042572 +1  120.3636295 +1 -179.4264849 +1     3     1     4
 Cl     2.37228235 +1   90.0252210 +1 -179.9358762 +1     1     3     2
  N     2.05485389 +1   89.9663594 +1 -179.9798681 +1     1     2     3
  C     1.36045242 +1  120.3735251 +1   43.0677953 +1    10     1     2
  C     1.39586269 +1  121.4737775 +1 -179.3897212 +1    11    10     1
  C     1.39310025 +1  119.3870669 +1   -0.1692532 +1    12    11    10
  C     1.39311816 +1  119.0337083 +1    0.0319060 +1    13    12    11
  C     1.36037761 +1  120.3800610 +1 -179.4884131 +1    10     1    11
  N     1.94241415 +1   90.0310672 +1   90.0196750 +1     1     2    10
  C     1.39952813 +1  121.9747818 +1 -141.3568304 +1    16     1     2
  C     1.37854477 +1  122.6250797 +1 -179.9490756 +1    17    16     1
  C     1.40507049 +1  120.4848397 +1   -0.2125088 +1    18    17    16
  C     1.40500557 +1  117.7413804 +1    0.0931635 +1    19    18    17
  C     1.39959786 +1  121.9864192 +1  179.8957328 +1    16     1    17
  N     1.94235415 +1   89.9640141 +1  179.9594594 +1     1     2    16
  C     1.39953500 +1  121.9517450 +1 -141.1429832 +1    22     1     2
  C     1.37850335 +1  122.6286727 +1  179.9792934 +1    23    22     1
  C     1.40501214 +1  120.4830687 +1   -0.1367091 +1    24    23    22
  C     1.40502667 +1  117.7449518 +1    0.0987866 +1    25    24    23
  C     1.39950971 +1  122.0137984 +1  179.8955788 +1    22     1    23
  H     1.10899395 +1  118.4387570 +1   -0.2531812 +1     8     3     1
  H     1.10905983 +1  118.4315245 +1 -179.5641573 +1    11    10    12
  H     1.08947679 +1  119.7439063 +1 -179.9829397 +1    12    11    13
  H     1.09095425 +1  120.4795481 +1 -179.9781431 +1    13    12    14
  H     1.08940070 +1  120.8799019 +1 -179.9114014 +1    14    13    12
  H     1.10901944 +1  118.4359261 +1   -0.1775170 +1    15    10     1
  H     1.09037635 +1  117.7035605 +1  178.8521876 +1    17    16    18
  H     1.08618455 +1  119.9397460 +1  179.8645184 +1    18    17    19
  H     1.07758907 +1  121.1343047 +1  179.9750665 +1    19    18    20
  H     1.08625141 +1  119.5670819 +1 -179.7591038 +1    20    19    18
  H     1.09038156 +1  117.7068211 +1   -0.9570267 +1    21    16     1
  H     1.09043719 +1  117.7038196 +1  178.8176956 +1    23    22    24
  H     1.08619055 +1  119.9464311 +1  179.8182735 +1    24    23    25
  H     1.07760354 +1  121.1325930 +1  179.9665979 +1    25    24    26
  H     1.08618298 +1  119.5653520 +1 -179.7990199 +1    26    25    24
  H     1.09037466 +1  117.7041482 +1   -0.9458085 +1    27    22     1
  H     1.10899782 +1  118.4323109 +1 -179.5339554 +1     4     3     5
  H     1.08946026 +1  119.7391121 +1 -179.9579132 +1     5     4     6
  H     1.09094157 +1  120.4789360 +1 -179.9644965 +1     6     5     7
  H     1.08946689 +1  120.8803244 +1 -179.8683197 +1     7     6     5