Tc(VI)S3N3 (BUMCER)

Tc(VI)S3N3 (BUMCER) 4963 Tc(VI)S3N3 (BUMCER)

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#	Species	Formula
4953	Tc(CO)5F (Geo)	C5O5FTc
4954	Technetium(III) trifluoride (Geo)	F3Tc
4955	Technetium(III) trifluoride	F3Tc
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) chloride	ClTc
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

ΔH_f: 97.7 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(VI)S3N3 (BUMCER)
 H=97.7 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.32635256 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.95530331 +1   87.6860788 +1    0.0000000 +0     1     2     0
  N     2.00125106 +1   95.9066752 +1   92.6364241 +1     1     2     3
  N     1.94569001 +1  129.8064023 +1  178.5947494 +1     1     2     4
  C     1.76724375 +1   94.9855542 +1   -8.1043628 +1     2     1     3
  C     1.38649603 +1  120.5765305 +1 -172.9262212 +1     6     2     1
  C     1.39559826 +1  120.1832527 +1 -178.6994690 +1     7     6     2
  C     1.39393579 +1  119.8103624 +1    0.2401515 +1     8     7     6
  C     1.38899440 +1  120.7921616 +1   -0.5541714 +1     9     8     7
  C     1.38705383 +1  117.7023992 +1    9.1406312 +1     3     1     2
  C     2.45715125 +1  102.9542434 +1   62.1282046 +1     4     1     2
  C     1.41331667 +1  147.2064200 +1 -125.3691597 +1    12     4     1
  C     1.37557668 +1  121.2044670 +1  -10.9848363 +1    13    12     4
  C     1.41174871 +1  119.5287567 +1    0.3430126 +1    14    13    12
  C     1.37150323 +1  120.4472862 +1    2.1164375 +1    15    14    13
  C     1.37726684 +1  121.8541265 +1  -23.7031057 +1     4     1    12
  C     2.43965078 +1   91.6679998 +1  -96.5808183 +1     5     1     2
  C     1.38846907 +1  151.0158918 +1  179.0823638 +1    18     5     1
  C     1.39217000 +1  119.4615602 +1   -1.4214726 +1    19    18     5
  C     1.39774328 +1  119.8349584 +1   -0.1163110 +1    20    19    18
  C     1.38689414 +1  120.9586477 +1    0.1444221 +1    21    20    19
  C     1.38572950 +1  121.6128694 +1    1.7957173 +1     5     1    18
  H     1.01844698 +1  127.5110735 +1  177.9537403 +1     3     1    11
  H     1.03878544 +1  116.4179196 +1 -142.2856989 +1     4     1    17
  H     1.02861470 +1  124.8999153 +1  174.0525459 +1     5     1    23
  H     1.09145124 +1  120.5745554 +1  179.7671314 +1     7     6     8
  H     1.08482403 +1  119.9866444 +1  179.6955013 +1     8     7     9
  H     1.08937318 +1  119.6056448 +1 -179.9257248 +1     9     8    10
  H     1.08307506 +1  120.1629843 +1  179.9820188 +1    10     9     8
  H     1.09390886 +1  120.1392676 +1 -179.8717700 +1    13    12    14
  H     1.08568665 +1  121.0031746 +1  179.5855530 +1    14    13    15
  H     1.09155650 +1  119.0108681 +1  178.9698607 +1    15    14    16
  H     1.08806921 +1  120.3187571 +1  178.0619336 +1    16    15    14
  H     1.08962926 +1  121.0773737 +1 -179.6537448 +1    19    18    20
  H     1.08594034 +1  120.1647963 +1 -179.8174654 +1    20    19    21
  H     1.09095520 +1  119.3546533 +1 -179.9364674 +1    21    20    22
  H     1.08630207 +1  119.9897649 +1 -179.8747198 +1    22    21    20
  S     1.71828793 +1   98.2894858 +1 -178.9681799 +1    12     4    13
  S     1.73016859 +1   84.7349423 +1  179.8115351 +1    18     5    19