Accuracy

Tc(VI)S3N3 (BUMCER) r   4962 Tc(VI)S3N3 (BUMCER) (Geo)

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    #  Species Formula
  4952 Tc(CO)5FC5O5FTc
  4953 Tc(CO)5F (Geo)C5O5FTc
  4954 Technetium(III) trifluoride (Geo)F3Tc
  4955 Technetium(III) trifluorideF3Tc
  4956 Tc(V)C4NO(2-) (PAFHAF) (Geo)C5N5OSTc
  4957 Tc(V)C4NO(2-) (PAFHAF)C5N5OSTc
  4958 Tc(V)N2S2O2(+) (SOXMIB) (Geo)C12H26N2O2S2Tc
  4959 Tc(V)N2S2O2(+) (SOXMIB)C12H26N2O2S2Tc
  4960 Tc(V)S2O3(-) (ASMETE) (Geo)C4H8O3S2Tc
  4961 Tc(V)S2O3(-) (ASMETE)C4H8O3S2Tc
  4962 Tc(VI)S3N3 (BUMCER) (Geo) C18H15N3S3Tc
  4963 Tc(VI)S3N3 (BUMCER)C18H15N3S3Tc
  4964 Tc(V)S4O(-) (PATXTC) (Geo)C4H8OS4Tc
  4965 Tc(V)S4O(-) (PATXTC)C4H8OS4Tc
  4966 Tc(V)S4O(-) (BATMTC) (Geo)C4H8O3S4Tc
  4967 Tc(V)S4O(-) (BATMTC)C4H8O3S4Tc
  4968 Technetium(I) chloride (Geo)ClTc
  4969 Technetium(I) chlorideClTc
  4970 Tc(Cp)2Cl (VICLIC) (Geo)C10H10ClTc
  4971 Tc(Cp)2Cl (VICLIC)C10H10ClTc
  4972 Tc(V)N2O3Cl (DAGSOT) (Geo)C17H16N2O3ClTc


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(VI)S3N3 (BUMCER)
 <Tc-S> <Tc-N> <N-Tc-S> GR=CCDC
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.33982900 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.99652200 +1   79.6116080 +1    0.0000000 +0     1     2     0
  N     1.99740611 +1   95.8939687 +1   93.3479579 +1     1     2     3
  N     1.94330169 +1  132.7186656 +1 -176.8710233 +1     1     2     4
  C     1.74878460 +1   99.3728465 +1  -22.1891993 +1     2     1     3
  C     1.38328099 +1  124.5941157 +1 -161.7981103 +1     6     2     1
  C     1.39726730 +1  119.3676245 +1 -176.7275225 +1     7     6     2
  C     1.39458402 +1  119.9942573 +1    0.7903465 +1     8     7     6
  C     1.39054501 +1  121.1310373 +1   -1.1302818 +1     9     8     7
  C     1.38006724 +1  121.2913291 +1   26.3646633 +1     3     1     2
  C     2.45652041 +1  102.4289551 +1   64.5535552 +1     4     1     2
  C     1.41398623 +1  147.2003909 +1 -125.2223922 +1    12     4     1
  C     1.37535043 +1  121.2254302 +1  -10.5407958 +1    13    12     4
  C     1.41198013 +1  119.5705010 +1    0.3242720 +1    14    13    12
  C     1.37148697 +1  120.4165079 +1    1.9350410 +1    15    14    13
  C     1.37848809 +1  121.2216752 +1  -23.7894935 +1     4     1    12
  C     2.44109717 +1   91.3270816 +1 -100.6134336 +1     5     1     2
  C     1.38833939 +1  151.0082353 +1  178.0375343 +1    18     5     1
  C     1.39232112 +1  119.4686500 +1   -0.4818374 +1    19    18     5
  C     1.39751620 +1  119.8366823 +1   -0.2319176 +1    20    19    18
  C     1.38702967 +1  120.9366179 +1    0.0807704 +1    21    20    19
  C     1.38683619 +1  121.2380663 +1    1.7777206 +1     5     1    18
  H     1.02156945 +1  124.0212913 +1  167.5057041 +1     3     1    11
  H     1.03868416 +1  116.8758389 +1 -142.0678992 +1     4     1    17
  H     1.02825029 +1  125.3564774 +1  174.7090116 +1     5     1    23
  H     1.09004407 +1  120.8424630 +1  179.6148375 +1     7     6     8
  H     1.08468948 +1  119.8666327 +1  179.3821728 +1     8     7     9
  H     1.08962049 +1  119.4579045 +1 -179.8783288 +1     9     8    10
  H     1.08194801 +1  120.4559369 +1  179.7564306 +1    10     9     8
  H     1.09383435 +1  120.1168867 +1 -179.9548435 +1    13    12    14
  H     1.08583987 +1  120.9908856 +1  179.5371474 +1    14    13    15
  H     1.09171032 +1  119.0301392 +1  178.9859172 +1    15    14    16
  H     1.08856912 +1  120.2904994 +1  178.0279034 +1    16    15    14
  H     1.08970217 +1  121.0984970 +1 -179.7604428 +1    19    18    20
  H     1.08608899 +1  120.1514745 +1 -179.7692173 +1    20    19    21
  H     1.09102443 +1  119.3728143 +1 -179.8797285 +1    21    20    22
  H     1.08644222 +1  119.9533170 +1 -179.7638981 +1    22    21    20
  S     1.71749128 +1   98.2608219 +1 -178.7659043 +1    12     4    13
  S     1.73254193 +1   84.8914273 +1 -179.5901840 +1    18     5    19