PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

ta(ii)(nh3)6   7280 Ta(II)(NH3)6

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    #  Species Formula
  7270 Tantalum, cationTa
  7271 Tantalum, atomTa
  7272 Tantalum, anionTa
  7273 TaH3H3Ta
  7274 TaH3 (Geo)H3Ta
  7275 Pentamethyl tantalum(V)C5H15Ta
  7276 Pentamethyl tantalum(V) (Geo)C5H15Ta
  7277 Ta(V)(Me)5 (DOSCIX) (Geo)C5H15Ta
  7278 Ta(V)(Me)5 (DOSCIX)C5H15Ta
  7279 Tantalum, pentakis(dimethylamino)- (Geo)C10H30N5Ta
  7280 Ta(II)(NH3)6 H18N6Ta
  7281 Ta(II)(NH3)6 (Geo)H18N6Ta
  7282 Methyl tantalum(V) oxide dihydroxide (Geo)CH5O3Ta
  7283 Ta(Cp)(CO)4 (GISFIX) (Geo)C9H5O4Ta
  7284 Ta(Cp)(CO)4 (GISFIX)C9H5O4Ta
  7285 Tantalum(V) (OEt)4 (Geo)C5H15O5Ta
  7286 Tantalum(V) (OMe)5C5H15O5Ta
  7287 Tantalum(V) (OEt)5 (Geo)C10H25O5Ta
  7288 Tantalum(V) (OEt)5C10H25O5Ta
  7289 Tantalum(V) (OPr)4 (Geo)C15H35O5Ta
  7290 Tantalum(V) (OPr)5 (Geo)C15H35O5Ta


ΔHf: 234.5 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 SHIFT=80 CHARGE=2 UHF SYMMETRY PM7
Ta(II)(NH3)6
 H=234.5 HR=PW91D
 Ta     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.39819378 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.39819378 +0   75.8800332 +1    0.0000000 +0     1     2     0
  N     2.39819378 +0  138.9669770 +1 -126.7302014 +1     1     3     2
  N     2.39819378 +0   73.3084353 +1 -154.5287671 +1     1     2     3
  N     2.39819378 +0   80.2057737 +1 -126.8198958 +1     1     2     5
  H     1.02484861 +1  112.9915030 +1   79.6109809 +1     6     1     2
  H     1.02469338 +1  111.1896340 +1 -119.9310924 +1     6     1     7
  H     1.02576149 +1  111.2969805 +1   68.8503147 +1     5     1     2
  H     1.02483104 +1  112.9276415 +1 -120.8573007 +1     5     1     9
  H     1.02627640 +1  110.1518000 +1  161.8462902 +1     4     1     5
  H     1.02480895 +1  112.8398018 +1  120.0440755 +1     4     1    11
  H     1.03234965 +1  101.7672920 +1  167.2002032 +1     3     1     2
  H     1.02391865 +1  129.9423533 +1 -123.9744885 +1     3     1    13
  H     1.02627632 +1  110.2370408 +1   82.7440897 +1     2     1     3
  H     1.02463168 +1  112.3204842 +1 -119.4098556 +1     2     1    15
  N     2.39819378 +0  138.9077897 +1  171.6027023 +1     1     2     6
  H     1.03208930 +1  102.4763869 +1  149.5138897 +1    17     1     2
  H     1.03230018 +1  101.9552478 +1 -110.6437223 +1    17     1    18
  H     1.02492397 +1  112.7705564 +1 -120.6060733 +1     2     1    16
  H     1.03178057 +1  102.7854814 +1 -125.2180167 +1     3     1    14
  H     1.02459837 +1  112.3165291 +1  120.6347075 +1     4     1    12
  H     1.02472313 +1  111.1669441 +1 -119.8595248 +1     5     1    10
  H     1.02581233 +1  111.2462136 +1 -119.2617691 +1     6     1     8
  H     1.02380295 +1  130.0681774 +1 -124.4187418 +1    17     1    19