Accuracy

Tc(III)N3Cl3 (JEVMAY)   4986 Tc(III)N3Cl3 (JEVMAY)

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    #  Species Formula
  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
  4996 Technetium(I) bromideBrTc


ΔHf: -9.4 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(III)N3Cl3 (JEVMAY)
 H=-9.4 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.39884905 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.43831441 +1   97.4976649 +1    0.0000000 +0     1     2     0
  N     2.03462436 +1   85.3463003 +1  -91.5464793 +1     1     2     3
  N     2.15100348 +1   94.5575059 +1 -179.6100427 +1     1     4     2
  C     1.36113810 +1  118.7674353 +1  -52.0333378 +1     4     1     2
  C     1.39592485 +1  121.6673991 +1  174.7221094 +1     6     4     1
  C     1.39577319 +1  119.7373917 +1   -0.6392055 +1     7     6     4
  C     1.39932460 +1  118.2916697 +1    0.3610571 +1     8     7     6
  C     1.36003827 +1  122.1336160 +1  173.5022323 +1     4     1     6
  C     1.48452682 +1  120.9936053 +1 -179.0346061 +1     8     7     9
  C     2.98628451 +1   97.7544449 +1 -160.8348832 +1     1     2     4
  C     1.39205282 +1  156.7619339 +1  -46.4403610 +1    12     1     2
  C     1.39996950 +1  119.6303599 +1   -7.1761736 +1    13    12     1
  C     1.39506678 +1  118.2845399 +1   -0.4427176 +1    14    13    12
  C     1.39643756 +1  119.7317365 +1    0.3654204 +1    15    14    13
  C     1.48465373 +1  120.3572609 +1  179.4766202 +1    14    13    15
  C     1.35737518 +1  120.8680011 +1  -45.1241097 +1     5     1     4
  C     1.39548043 +1  122.2302509 +1  179.8633865 +1    18     5     1
  C     1.39678499 +1  119.4983536 +1    0.3102323 +1    19    18     5
  C     1.39806891 +1  118.2276063 +1   -0.1631950 +1    20    19    18
  C     1.39450083 +1  119.5261383 +1   -0.1134741 +1    21    20    19
  C     1.48463069 +1  121.2257472 +1 -179.5778983 +1    20    19    21
  H     1.11150270 +1  118.6673615 +1 -179.9102552 +1     6     4     7
  H     1.08844947 +1  119.4548187 +1 -179.1517960 +1     7     6     8
  H     1.08746571 +1  120.5923495 +1 -179.3955953 +1     9     8     7
  H     1.10564835 +1  118.3434601 +1    4.7463093 +1    10     4     1
  H     1.10007016 +1  112.8956818 +1  -26.2128100 +1    11     8     7
  H     1.10475933 +1  110.6725014 +1  119.3898649 +1    11     8    28
  H     1.09967649 +1  112.7474545 +1  119.3466317 +1    11     8    29
  H     1.10545219 +1   83.2491981 +1  172.4322616 +1    12     1    13
  H     1.08740898 +1  119.8508050 +1  178.9882490 +1    13    12    14
  H     1.08847817 +1  120.8678010 +1  179.1578533 +1    15    14    16
  H     1.11162918 +1  119.6176042 +1  179.2879219 +1    16    15    14
  H     1.10356966 +1  111.1729197 +1  -64.9349203 +1    17    14    13
  H     1.09979455 +1  113.2179145 +1 -120.0302623 +1    17    14    35
  H     1.10084347 +1  111.9276281 +1 -120.8325608 +1    17    14    36
  H     1.10476996 +1  118.0903237 +1  179.3467472 +1    18     5    19
  H     1.08735034 +1  119.7633719 +1  179.5584297 +1    19    18    20
  H     1.08733764 +1  120.5959503 +1 -179.5621981 +1    21    20    22
  H     1.10473191 +1  119.7438331 +1 -179.1183642 +1    22    21    20
  H     1.09991030 +1  113.1353867 +1  -13.9284920 +1    23    20    19
  H     1.10141322 +1  112.1203875 +1 -120.7919945 +1    23    20    42
  H     1.10335538 +1  111.0858064 +1 -119.1911588 +1    23    20    43
 Cl     2.43740348 +1   98.1586131 +1   72.4932161 +1     1     2    12
  N     1.36067366 +1   35.2008400 +1  175.7888801 +1    12     1    31