Accuracy

Hf(IV)(Cp)2Br2 (VIVMUI)   7255 Hf(IV)(Cp)2Br2 (VIVMUI)

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    #  Species Formula
  7245 Hf(IV)O2Cl4 (VEHZAJ) (Geo)C8H16O2Cl4Hf
  7246 Hf(IV)O2Cl4 (VEHZAJ)C8H16O2Cl4Hf
  7247 Hf(IV)Cl6(2-) (BARWIB) (Geo)Cl6Hf
  7248 Hf(IV)Cl6(2-) (BARWIB)Cl6Hf
  7249 Hafnium(IV) hexachloride, dianion (Geo)Cl6Hf
  7250 Hafnium(I) bromideBrHf
  7251 Hafnium(I) bromide (Geo)BrHf
  7252 Trimethyl hafnium bromide (Geo)C3H9BrHf
  7253 Trimethyl hafnium bromideC3H9BrHf
  7254 Hf(IV)(Cp)2Br2 (VIVMUI) (Geo)C20H30Br2Hf
  7255 Hf(IV)(Cp)2Br2 (VIVMUI) C20H30Br2Hf
  7256 Hafnium(IV) oxide dibromideOBr2Hf
  7257 Hafnium(IV) tetrabromideBr4Hf
  7258 Hafnium(IV) tetrabromide (Geo)Br4Hf
  7259 Hafnium(IV) hexabromideBr6Hf
  7260 Hafnium(IV) hexabromide (Geo)Br6Hf
  7261 Hafnium(I) iodideIHf
  7262 Hafnium(I) iodide (Geo)IHf
  7263 Trimethyl hafnium iodide (Geo)C3H9IHf
  7264 Trimethyl hafnium iodideC3H9IHf
  7265 Hafnium(IV) oxide diiodideOI2Hf


ΔHf: -147.0 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.
  
 PULAY PM7
Hf(IV)(Cp)2Br2 (VIVMUI)
 H=-147.0 HR=PW91D
 Hf     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.51174965 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.51175765 +1   92.8547912 +1    0.0000000 +0     1     2     0
  C     2.49894373 +1   79.7728254 +1 -122.8412069 +1     1     2     3
  C     1.43991877 +1   71.8364658 +1 -157.4311219 +1     4     1     2
  C     2.60873746 +1   89.8926984 +1 -137.8907141 +1     4     1     5
  C     1.47866287 +1  126.1451596 +1 -102.0358382 +1     4     1     6
  C     1.47761473 +1  124.1756189 +1  129.1330547 +1     5     4     1
  C     2.53017532 +1   89.9820004 +1 -157.5413203 +1     1     2     4
  C     2.32769079 +1   71.7585440 +1  164.0523122 +1     5     4     8
  C     1.43206960 +1   73.4439783 +1   64.0301862 +1     9     1     2
  C     1.43890043 +1   72.1534924 +1  115.7453414 +1     9     1    11
  C     1.44599486 +1  107.8877470 +1    1.2026720 +1     5     4    10
  C     1.44050036 +1  108.4427184 +1   62.5126462 +1    11     9     1
  C     1.44556491 +1  107.5319903 +1    2.4534363 +1    14    11     9
  C     1.47792593 +1  126.5436245 +1  123.0173440 +1     9     1    12
  C     1.47851821 +1  158.7316707 +1 -150.1306539 +1    10     5     4
  C     1.47843849 +1  125.8191522 +1  168.6475081 +1    11     9    14
  C     1.47877191 +1  126.7363482 +1  123.7913402 +1    12     9     1
  C     1.47887097 +1  127.3585952 +1 -168.8322947 +1    13     5     4
  C     1.47873105 +1  123.7265500 +1  167.4418010 +1    14    11    15
  C     1.47772041 +1  125.8861746 +1  162.9087940 +1    15    14    11
  H     1.09977856 +1   87.3095889 +1 -112.2794157 +1     6     4     1
  H     1.10134016 +1  129.5526320 +1  109.9524177 +1     6     4    23
  H     1.10247250 +1  114.6644812 +1  142.7115304 +1     6     4    24
  H     1.09931149 +1  112.9914194 +1  -40.4965740 +1     7     4     1
  H     1.10084905 +1  112.5653510 +1  121.5949423 +1     7     4    26
  H     1.10329650 +1  110.0999084 +1  118.8225867 +1     7     4    27
  H     1.10497275 +1  109.3918656 +1   86.0009394 +1     8     5     4
  H     1.09932064 +1  112.6026382 +1 -118.3753820 +1     8     5    29
  H     1.09982195 +1  113.2621385 +1 -122.7184057 +1     8     5    30
  H     1.10172660 +1  112.5378876 +1   41.6514142 +1    16     9     1
  H     1.10228767 +1  110.3271741 +1  119.3178846 +1    16     9    32
  H     1.09958253 +1  112.8183617 +1  119.4568831 +1    16     9    33
  H     1.10041610 +1  112.8235317 +1  175.1141006 +1    17    10     5
  H     1.09936096 +1  112.9910832 +1  122.3483160 +1    17    10    35
  H     1.10366228 +1  109.6139629 +1  118.9891783 +1    17    10    36
  H     1.09934504 +1  113.0467990 +1  152.5649607 +1    18    11     9
  H     1.10367356 +1  109.6138722 +1  119.0228874 +1    18    11    38
  H     1.10057410 +1  112.7726584 +1  118.6288332 +1    18    11    39
  H     1.10322975 +1  110.0777543 +1  102.3723727 +1    19    12     9
  H     1.09928397 +1  112.9914495 +1  119.5970131 +1    19    12    41
  H     1.10081401 +1  112.5498110 +1  121.5601018 +1    19    12    42
  H     1.09822064 +1  112.3705334 +1   -4.0754217 +1    20    13     5
  H     1.09981960 +1  112.8335579 +1 -122.5186710 +1    20    13    44
  H     1.10415241 +1  110.0841574 +1 -118.9365256 +1    20    13    45
  H     1.09982456 +1  112.8425287 +1   66.8491320 +1    21    14    11
  H     1.10425068 +1  109.9996866 +1 -118.9039378 +1    21    14    47
  H     1.09823269 +1  112.4477641 +1 -118.5386295 +1    21    14    48
  H     1.09994464 +1  113.2714184 +1   44.4859457 +1    22    15    14
  H     1.10492415 +1  109.3630435 +1 -118.9055341 +1    22    15    50
  H     1.09913477 +1  112.5680117 +1 -118.3838011 +1    22    15    51
  C     1.43883090 +1   74.5548726 +1  124.4843696 +1     4     1     7