Accuracy

bicyclopentadienyl hafnium, dication   7207 Dicyclopentadienyl hafnium, dication

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    #  Species Formula
  7197 Lu(III)N5I2(+) (ESECOU) (Geo)C25H25N5I2Lu
  7198 Lu(III)O4I2(+) (ESECEK) (Geo)C12H32O4I2Lu
  7199 Lu(III)O4I2(+) (ESECEK)C12H32O4I2Lu
  7200 Lutetium complex, CCDC: BORQEE (Geo)C48H42N8O6Lu2
  7201 Lutetium complex, CCDC: XECRIG (Geo)C30H36N6O8Lu2
  7202 Lutetium complex, CCDC: XEWRAS (Geo)C36H34N4O12Lu2
  7203 Lutetium complex, CCDC: QQQENA01 (Geo)C12H26O16Lu2
  7204 Lutetium complex, CCDC: XEWYIH (Geo)C12H12O18F18Lu2
  7205 Hafnium, cationHf
  7206 Hafnium, atomHf
  7207 Dicyclopentadienyl hafnium, dication C10H10Hf
  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)6H18N6Hf
  7216 Hf(II)(NH3)6 (Geo)H18N6Hf
  7217 Trimethyl hafnium hydroxide (Geo)C3H10OHf


ΔHf: 452.4 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.: 15.1 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=2 PULAY PM7
Dicyclopentadienyl hafnium, dication
 I=15.07 IR=PW91D H=452.4 HR=PW91D
 Hf     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.18979033 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.67157760 +1   67.5599458 +1    0.0000000 +0     2     1     0
  C     1.45133610 +1  102.7184788 +1  110.4596195 +1     3     2     1
  C     1.39973235 +1  111.6175715 +1   -0.4337184 +1     4     3     2
  C     1.39985285 +1  111.3038719 +1    0.6967575 +1     5     4     3
  H     1.10350805 +1  120.6968230 +1 -112.6176536 +1     2     1     3
  H     1.10354701 +1  119.9852037 +1  135.8679967 +1     3     2     4
  H     1.10179306 +1  123.0021860 +1 -179.8070881 +1     4     3     5
  H     1.10007373 +1  124.3418789 +1  178.3168278 +1     5     4     6
  H     1.10182111 +1  125.3681448 +1  179.4386425 +1     6     5     4
  C     2.50575367 +1  106.8637264 +1  130.2864029 +1     1     2     3
  C     1.42728966 +1   75.7381928 +1 -162.6110466 +1    12     1     2
  C     1.42800017 +1  109.1577273 +1   62.0266803 +1    13    12     1
  C     1.44267618 +1  108.6615592 +1   -2.5992849 +1    14    13    12
  C     1.44363922 +1   67.0780260 +1  117.7499146 +1    12     1    13
  H     1.09680488 +1  127.0139977 +1  118.0484370 +1    12     1    16
  H     1.09657906 +1  125.2504804 +1  173.1399752 +1    13    12    14
  H     1.09684608 +1  125.6201914 +1  174.9658031 +1    14    13    15
  H     1.09054910 +1  126.1927460 +1  164.7976283 +1    15    14    13
  H     1.09055264 +1  126.1091809 +1  130.4471179 +1    16    12     1