Accuracy

hafnium(iv) hexaquo   7223 Hafnium(IV) hexaquo

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    #  Species Formula
  7213 Hafnium(IV) tetra(diethylamine)C16H40N4Hf
  7214 Hafnium(IV) tetra(diethylamine) (Geo)C16H40N4Hf
  7215 Hf(II)(NH3)6H18N6Hf
  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) hexaquo H12O6Hf
  7224 Hafnium(IV) hexaquo (Geo)H12O6Hf
  7225 Hf(II)(H2O)6 (Geo)H12O6Hf
  7226 Trimethyl hafnium fluoride (Geo)C3H9FHf
  7227 Trimethyl hafnium fluorideC3H9FHf
  7228 Hafnium(IV) oxide difluorideOF2Hf
  7229 Hafnium(IV) oxide difluoride (Geo)OF2Hf
  7230 Hafnium(IV) tetrafluorideF4Hf
  7231 Hafnium(IV) tetrafluoride (Geo)F4Hf
  7232 Hafnium(IV) pentafluoride, anionF5Hf
  7233 Hafnium(IV) hexafluorideF6Hf


ΔHf: 806.6 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.
I.P.: 27.1 eV,     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.
  
 SHIFT=20 CHARGE=4 PULAY PM7
Hafnium(IV) hexaquo
 I=27.06 IR=PW91D H=806.6 HR=PW91D
 Hf     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.02357902 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.02353722 +1   90.0698315 +1    0.0000000 +0     1     2     0
  O     2.02428100 +1   90.1370766 +1   89.8650792 +1     1     2     3
  O     2.02424162 +1   89.8438016 +1   89.9167535 +1     1     2     4
  O     2.02348928 +1   90.1540229 +1   90.1751344 +1     1     2     5
  O     2.02420058 +1   89.8846630 +1  179.7378324 +1     1     6     2
  H     1.05914879 +1  129.9674286 +1    0.0485733 +1     2     1     3
  H     1.05904397 +1  129.9684820 +1 -179.9996090 +1     2     1     8
  H     1.05890418 +1  129.9637672 +1   89.9980670 +1     7     1     6
  H     1.05880678 +1  129.9634954 +1 -179.9599312 +1     7     1    10
  H     1.05887532 +1  129.9655431 +1   -0.0558305 +1     4     1     2
  H     1.05878196 +1  129.9631609 +1  179.9690920 +1     4     1    12
  H     1.05908126 +1  129.9685186 +1 -179.9657106 +1     6     1     2
  H     1.05917165 +1  129.9663383 +1 -179.9726790 +1     6     1    14
  H     1.05904829 +1  129.9630618 +1   89.9789484 +1     3     1     2
  H     1.05918267 +1  129.9721943 +1  179.9808405 +1     3     1    16
  H     1.05888868 +1  129.9708200 +1   90.0143120 +1     5     1     2
  H     1.05878439 +1  129.9570059 +1 -179.9900583 +1     5     1    18