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

hf(i-o-c3h7)4r   7221 Hafnium(IV) tetra(isopropoxide) (Geo)

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    #  Species Formula
  7211 Hf(IV)(Cp)2(Me)2 (DMCPHF)C12H16Hf
  7212 Hafnium(IV) tetra(dimethylamine)C8H24N4Hf
  7213 Hafnium(IV) tetra(dimethylamine) (Geo)C8H24N4Hf
  7214 Hafnium(IV) tetra(diethylamine)C16H40N4Hf
  7215 Hafnium(IV) tetra(diethylamine) (Geo)C16H40N4Hf
  7216 Hf(II)(NH3)6H18N6Hf
  7217 Hf(II)(NH3)6 (Geo)H18N6Hf
  7218 Trimethyl hafnium hydroxide (Geo)C3H10OHf
  7219 Trimethyl hafnium hydroxideC3H10OHf
  7220 Hafnium(IV) tetra(isopropoxide)C12H28O4Hf
  7221 Hafnium(IV) tetra(isopropoxide) (Geo) C12H28O4Hf
  7222 Hafnium(IV) (O-s-C4H9)4C16H36O4Hf
  7223 Hafnium(IV) (O-s-C4H9)4 (Geo)C16H36O4Hf
  7224 Hafnium(IV) hexaquoH12O6Hf
  7225 Hafnium(IV) hexaquo (Geo)H12O6Hf
  7226 Hf(II)(H2O)6 (Geo)H12O6Hf
  7227 Trimethyl hafnium fluoride (Geo)C3H9FHf
  7228 Trimethyl hafnium fluorideC3H9FHf
  7229 Hafnium(IV) oxide difluorideOF2Hf
  7230 Hafnium(IV) oxide difluoride (Geo)OF2Hf
  7231 Hafnium(IV) tetrafluorideF4Hf


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 PULAY PM7
Hafnium(IV) tetra(isopropoxide)
 <Hf-O> GR=PW91D
 Hf     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.88117700 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.40990043 +1  134.7538362 +1    0.0000000 +0     2     1     0
  C     1.53016953 +1  110.5877905 +1  -62.3702904 +1     3     2     1
  C     1.52897357 +1  110.4781897 +1  124.8201554 +1     3     2     4
  O     1.88470859 +1  105.3334404 +1  -64.4221289 +1     1     2     5
  C     1.40683961 +1  134.3042580 +1  155.2255627 +1     6     1     2
  C     1.53088774 +1  110.6977544 +1  154.8279284 +1     7     6     5
  C     1.53017787 +1  110.8170585 +1 -125.1680714 +1     7     6     8
  O     1.88641137 +1  112.7617429 +1  119.9688866 +1     1     2     6
  C     1.41226413 +1  132.0863907 +1  120.4510978 +1    10     1     2
  C     1.52893386 +1  111.0986242 +1  142.4104569 +1    11    10     3
  C     1.53039470 +1  110.5586631 +1 -125.0373534 +1    11    10    12
  O     1.88460789 +1  110.0531968 +1  123.0467627 +1     1     2    10
  C     1.41186871 +1  133.0802046 +1   15.7620346 +1    14     1     2
  C     1.52855156 +1  110.8329216 +1   76.8160590 +1    15    14     3
  C     1.53002421 +1  110.4242271 +1 -124.9953672 +1    15    14    16
  H     1.11973284 +1  101.0409562 +1  117.5634997 +1     3     2     5
  H     1.09445730 +1  110.9729377 +1 -170.1278348 +1     4     3     2
  H     1.09809666 +1  112.0343543 +1 -119.8470097 +1     4     3    19
  H     1.09583333 +1  110.9961488 +1 -119.9589667 +1     4     3    20
  H     1.09421756 +1  111.1464610 +1  162.8961955 +1     5     3     2
  H     1.09925337 +1  110.6398196 +1 -119.6942340 +1     5     3    22
  H     1.09607566 +1  112.4488132 +1 -119.6627548 +1     5     3    23
  H     1.12027983 +1  101.0284734 +1 -117.4978069 +1     7     6     9
  H     1.09415387 +1  111.0288265 +1  164.0016519 +1     8     7     6
  H     1.09822924 +1  110.5751055 +1 -119.7652475 +1     8     7    26
  H     1.09496530 +1  112.5479647 +1 -119.6153234 +1     8     7    27
  H     1.09367283 +1  111.1346182 +1 -170.0782395 +1     9     7     6
  H     1.09735187 +1  112.3605853 +1 -120.6249538 +1     9     7    29
  H     1.09713891 +1  110.7297078 +1 -119.2898543 +1     9     7    30
  H     1.11992741 +1  100.8508646 +1 -117.3296209 +1    11    10    13
  H     1.09504631 +1  110.8904136 +1  168.6491940 +1    12    11    10
  H     1.09640330 +1  111.0576402 +1 -119.8365370 +1    12    11    33
  H     1.09874827 +1  112.3213725 +1 -120.3413175 +1    12    11    34
  H     1.09449181 +1  111.0333592 +1 -164.5953959 +1    13    11    10
  H     1.09744668 +1  112.1643851 +1 -120.0893122 +1    13    11    36
  H     1.09687295 +1  110.9163402 +1 -120.0893233 +1    13    11    37
  H     1.11959054 +1  100.9071243 +1 -117.4213654 +1    15    14    17
  H     1.09430673 +1  111.0709167 +1  164.2392330 +1    16    15    14
  H     1.09804851 +1  110.9197050 +1 -119.9309114 +1    16    15    40
  H     1.09773546 +1  112.4104813 +1 -119.7252660 +1    16    15    41
  H     1.09418968 +1  111.0338588 +1 -167.7601848 +1    17    15    14
  H     1.09866129 +1  112.0019859 +1 -120.0771825 +1    17    15    43
  H     1.09576967 +1  111.0036677 +1 -119.8199034 +1    17    15    44