Accuracy

hf(ii)(nh3)6   7215 Hf(II)(NH3)6

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    #  Species Formula
  7205 Hafnium, cationHf
  7206 Hafnium, atomHf
  7207 Dicyclopentadienyl hafnium, dicationC10H10Hf
  7208 Dicyclopentadienyl hafnium, dication (Geo)C10H10Hf
  7209 Hf(IV)(Cp)2(Me)2 (DMCPHF) (Geo)C12H16Hf
  7210 Hf(IV)(Cp)2(Me)2 (DMCPHF)C12H16Hf
  7211 Hafnium(IV) tetra(dimethylamine)C8H24N4Hf
  7212 Hafnium(IV) tetra(dimethylamine) (Geo)C8H24N4Hf
  7213 Hafnium(IV) tetra(diethylamine)C16H40N4Hf
  7214 Hafnium(IV) tetra(diethylamine) (Geo)C16H40N4Hf
  7215 Hf(II)(NH3)6 H18N6Hf
  7216 Hf(II)(NH3)6 (Geo)H18N6Hf
  7217 Trimethyl hafnium hydroxide (Geo)C3H10OHf
  7218 Trimethyl hafnium hydroxideC3H10OHf
  7219 Hafnium(IV) tetra(isopropoxide)C12H28O4Hf
  7220 Hafnium(IV) tetra(isopropoxide) (Geo)C12H28O4Hf
  7221 Hafnium(IV) (O-s-C4H9)4C16H36O4Hf
  7222 Hafnium(IV) (O-s-C4H9)4 (Geo)C16H36O4Hf
  7223 Hafnium(IV) hexaquoH12O6Hf
  7224 Hafnium(IV) hexaquo (Geo)H12O6Hf
  7225 Hf(II)(H2O)6 (Geo)H12O6Hf


ΔHf: 241.1 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.
  
 CHARGE=2 UHF PULAY PM7
Hf(II)(NH3)6
 H=241.1 HR=PW91D
 Hf     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.37361459 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.36462041 +1   87.5554344 +1    0.0000000 +0     1     2     0
  N     2.37392477 +1   73.7517463 +1 -138.2767070 +1     1     3     2
  N     2.36864691 +1  133.8387934 +1 -152.4560683 +1     1     2     3
  N     2.36332708 +1   74.1355269 +1  -73.1996687 +1     1     2     5
  H     1.01998782 +1  110.5325733 +1  178.4709256 +1     6     1     2
  H     1.02071893 +1  112.1656377 +1 -119.2909634 +1     6     1     7
  H     1.02093733 +1  111.5399038 +1    1.5904336 +1     5     1     2
  H     1.01983470 +1  110.3896033 +1 -118.8097261 +1     5     1     9
  H     1.02037968 +1  112.0841475 +1  162.2470502 +1     4     1     6
  H     1.02031726 +1  112.4657562 +1  121.6585558 +1     4     1    11
  H     1.02015719 +1  113.0460958 +1   83.6563274 +1     3     1     2
  H     1.02008573 +1  110.2511176 +1 -119.6698427 +1     3     1    13
  H     1.01949857 +1  110.7938826 +1   43.4147003 +1     2     1     3
  H     1.02045438 +1  112.0966250 +1 -119.2997006 +1     2     1    15
  N     2.36711154 +1   85.5495257 +1  135.5443739 +1     1     2     6
  H     1.02073856 +1  111.9952589 +1  160.4543767 +1    17     1     2
  H     1.02005516 +1  110.4326888 +1 -119.0944270 +1    17     1    18
  H     1.02036775 +1  111.9414089 +1 -121.3037419 +1     2     1    16
  H     1.02113169 +1  111.3345369 +1 -154.7267634 +1     3     1     2
  H     1.01960563 +1  110.3461319 +1  119.1969252 +1     4     1    12
  H     1.02026076 +1  112.9005832 +1  147.6187368 +1     5     1    16
  H     1.02101090 +1  112.0004384 +1 -121.4530821 +1     6     1     8
  H     1.02055485 +1  112.3538149 +1 -119.4141287 +1    17     1    19