Accuracy

Tc(III)N3Cl3 (JEVMAY) r   4985 Tc(III)N3Cl3 (JEVMAY) (Geo)

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    #  Species Formula
  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
  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


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(III)N3Cl3 (JEVMAY)
 <Tc-Cl><><Cl-Tc-Cl> <Tc-N> GR=CCDC
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.39337400 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.44536146 +1   91.5448280 +1    0.0000000 +0     1     2     0
  N     2.14774600 +1   83.7084475 +1  -90.5722903 +1     1     2     3
  N     2.09668669 +1   94.0224673 +1 -175.2311031 +1     1     4     2
  C     1.35703868 +1  118.3221763 +1  -55.9408710 +1     4     1     2
  C     1.39665318 +1  121.6437460 +1  171.9259254 +1     6     4     1
  C     1.39634476 +1  119.5412562 +1   -0.9381564 +1     7     6     4
  C     1.39922971 +1  118.4461363 +1    0.3102543 +1     8     7     6
  C     1.35640240 +1  121.8694445 +1  170.0835249 +1     4     1     6
  C     1.48516737 +1  120.9246063 +1 -178.9307899 +1     8     7     9
  C     2.99290528 +1   99.2389836 +1 -160.5444139 +1     1     2     4
  C     1.39184865 +1  156.9290901 +1  -46.0480103 +1    12     1     2
  C     1.40028294 +1  119.6316434 +1   -6.1653587 +1    13    12     1
  C     1.39492708 +1  118.2653644 +1   -0.3917142 +1    14    13    12
  C     1.39648632 +1  119.7468692 +1    0.2253182 +1    15    14    13
  C     1.48455044 +1  120.3544673 +1  179.4909257 +1    14    13    15
  C     1.35853240 +1  120.8839982 +1  -45.9625790 +1     5     1     4
  C     1.39512553 +1  122.1401886 +1  178.8694768 +1    18     5     1
  C     1.39684776 +1  119.5883332 +1    0.1643226 +1    19    18     5
  C     1.39818599 +1  118.1757306 +1   -0.1550916 +1    20    19    18
  C     1.39381259 +1  119.6229777 +1   -0.0520365 +1    21    20    19
  C     1.48423500 +1  121.2571546 +1 -179.4364068 +1    20    19    21
  H     1.10861723 +1  118.2382333 +1 -179.8053071 +1     6     4     7
  H     1.08778044 +1  119.6053829 +1 -178.9811367 +1     7     6     8
  H     1.08695102 +1  120.6583794 +1 -179.1717177 +1     9     8     7
  H     1.10383376 +1  117.9320500 +1    7.7116840 +1    10     4     1
  H     1.09981936 +1  112.8750040 +1  -25.6472367 +1    11     8     7
  H     1.10468128 +1  110.6145826 +1  119.4185871 +1    11     8    28
  H     1.09957374 +1  112.6847142 +1  119.3173182 +1    11     8    29
  H     1.10517697 +1   83.1367398 +1  173.2139469 +1    12     1    13
  H     1.08737173 +1  119.8884081 +1  178.9720259 +1    13    12    14
  H     1.08858297 +1  120.8747656 +1  179.1811681 +1    15    14    16
  H     1.11282469 +1  119.6083494 +1  179.2117798 +1    16    15    14
  H     1.10354812 +1  111.2073308 +1  -64.6585844 +1    17    14    13
  H     1.09987786 +1  113.2149514 +1 -120.0549326 +1    17    14    35
  H     1.10089741 +1  111.9212515 +1 -120.8116783 +1    17    14    36
  H     1.10607881 +1  118.2757647 +1  179.3558016 +1    18     5    19
  H     1.08774063 +1  119.7040225 +1  179.6402763 +1    19    18    20
  H     1.08767791 +1  120.5554471 +1 -179.5094300 +1    21    20    22
  H     1.10540770 +1  119.6280656 +1 -178.9997726 +1    22    21    20
  H     1.09998611 +1  113.1694453 +1  -14.1953116 +1    23    20    19
  H     1.10145938 +1  112.1636013 +1 -120.8192260 +1    23    20    42
  H     1.10355864 +1  111.0967627 +1 -119.1902671 +1    23    20    43
 Cl     2.43701863 +1  100.5989609 +1   73.2388337 +1     1     2    12
  N     1.36100700 +1   35.2871202 +1  176.2496577 +1    12     1    31