Accuracy

Tc(II)N4Cl2 (ZOPWAC) r   4980 Tc(II)N4Cl2 (ZOPWAC) (Geo)

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    #  Species Formula
  4970 Tc(Cp)2Cl (VICLIC) (Geo)C10H10ClTc
  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


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 UHF PM7
Tc(II)N4Cl2 (ZOPWAC)
 <Tc-Cl> <Tc-N> <N-Tc-Cl> GR=CCDC
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.40628400 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.10326900 +1   90.5512550 +1    0.0000000 +0     1     2     0
  C     1.35870217 +1  120.1111615 +1   41.5933025 +1     3     1     2
  C     1.39619379 +1  121.4222013 +1 -179.7166980 +1     4     3     1
  C     1.39342787 +1  119.2974028 +1   -0.1870451 +1     5     4     3
  C     1.39327035 +1  119.1001555 +1    0.1083416 +1     6     5     4
  C     1.35843451 +1  120.4336101 +1 -179.7489999 +1     3     1     4
 Cl     2.37109398 +1   89.8044928 +1 -179.9692642 +1     1     3     2
  N     2.05461610 +1   89.4047699 +1 -179.9401461 +1     1     2     3
  C     1.36051952 +1  120.3654588 +1   43.1549170 +1    10     1     2
  C     1.39588112 +1  121.4595556 +1 -179.5425607 +1    11    10     1
  C     1.39298184 +1  119.3898672 +1   -0.1849901 +1    12    11    10
  C     1.39333898 +1  119.0300124 +1    0.0553661 +1    13    12    11
  C     1.36064302 +1  120.3642362 +1 -179.6422589 +1    10     1    11
  N     1.93936201 +1   89.7372236 +1   90.4993928 +1     1     2    10
  C     1.39964550 +1  122.0042019 +1 -141.0932012 +1    16     1     2
  C     1.37895249 +1  122.5934523 +1 -179.8791603 +1    17    16     1
  C     1.40470374 +1  120.4760495 +1   -0.0892800 +1    18    17    16
  C     1.40542487 +1  117.7690178 +1    0.0796073 +1    19    18    17
  C     1.39964756 +1  121.9214616 +1 -179.9076435 +1    16     1    17
  N     1.93960563 +1   89.7576296 +1  178.9533836 +1     1     2    16
  C     1.39973177 +1  121.9104794 +1 -141.4498843 +1    22     1     2
  C     1.37859290 +1  122.6212947 +1  179.9460800 +1    23    22     1
  C     1.40488961 +1  120.4745934 +1   -0.0691585 +1    24    23    22
  C     1.40504048 +1  117.7578268 +1    0.0307398 +1    25    24    23
  C     1.39965807 +1  122.0408385 +1  179.9476235 +1    22     1    23
  H     1.10793490 +1  118.2564748 +1    0.2686085 +1     8     3     1
  H     1.10940058 +1  118.4318366 +1 -179.6958569 +1    11    10    12
  H     1.08957784 +1  119.7368144 +1  179.9930468 +1    12    11    13
  H     1.09098143 +1  120.4902251 +1  179.9954513 +1    13    12    14
  H     1.08942610 +1  120.8564741 +1 -179.9381533 +1    14    13    12
  H     1.10892131 +1  118.4235342 +1    0.0541405 +1    15    10     1
  H     1.09022145 +1  117.7056456 +1  178.9372562 +1    17    16    18
  H     1.08619176 +1  119.9323724 +1  179.8081380 +1    18    17    19
  H     1.07767866 +1  121.1344390 +1  179.9840757 +1    19    18    20
  H     1.08626752 +1  119.5657457 +1 -179.7827371 +1    20    19    18
  H     1.09073253 +1  117.6659620 +1   -1.0449536 +1    21    16     1
  H     1.09044837 +1  117.7009718 +1  178.9496667 +1    23    22    24
  H     1.08619974 +1  119.9441565 +1  179.7903394 +1    24    23    25
  H     1.07768544 +1  121.1242819 +1 -179.9934862 +1    25    24    26
  H     1.08620533 +1  119.5751284 +1 -179.7621612 +1    26    25    24
  H     1.09053505 +1  117.6899273 +1   -1.0368596 +1    27    22     1
  H     1.10828103 +1  118.2418485 +1 -179.7200339 +1     4     3     5
  H     1.08924354 +1  119.8144349 +1 -179.9608826 +1     5     4     6
  H     1.09089971 +1  120.4469129 +1  179.9937323 +1     6     5     7
  H     1.08919145 +1  120.8860738 +1 -179.9514254 +1     7     6     5