Accuracy

Lu(III)O4I2(plus) (ESECEK)   7199 Lu(III)O4I2(+) (ESECEK)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  7189 Lu(Cp)2Cl2(-) (BISVEE) (Geo)C21H18Cl2Lu
  7190 Lu(III)O4Cl3 (EWIQIK) (Geo)C8H20O4Cl3Lu
  7191 Lu(III)O4Cl3 (EWIQIK)C8H20O4Cl3Lu
  7192 Lu(III)Cl5O(2-) (UNETAI) (Geo)H2OCl5Lu
  7193 Lu(III)(Cp)2BrN2 (HAFWIU) (Geo)C24H28N2BrLu
  7194 Lu(III)(Cp)2BrN2 (HAFWIU)C24H28N2BrLu
  7195 Lu(III)N5OI(+) (ESECIO) (Geo)C28H32N5OILu
  7196 Lu(III)N5OI(+) (ESECIO)C28H32N5OILu
  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, dicationC10H10Hf
  7208 Dicyclopentadienyl hafnium, dication (Geo)C10H10Hf
  7209 Hf(IV)(Cp)2(Me)2 (DMCPHF) (Geo)C12H16Hf


ΔHf: -246.5 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 CHARGE=1 PM7
Lu(III)O4I2(+) (ESECEK)
 H=-246.5 HR=PW91D
 Lu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     3.07436361 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     3.08332082 +1  125.2548649 +1    0.0000000 +0     1     2     0
  O     2.17616006 +1   87.6466291 +1  -77.4393896 +1     1     2     3
  H     1.00934706 +1  116.0578571 +1 -171.6916814 +1     4     1     2
  H     2.84100047 +1   94.6536731 +1  -62.0888452 +1     1     2     4
  C     1.46075402 +1  132.4414996 +1 -159.7025184 +1     4     1     5
  H     1.11608328 +1  103.0152200 +1  -62.0180951 +1     7     4     1
  C     1.52211526 +1  108.1751314 +1 -118.0813967 +1     7     4     8
  H     1.09749797 +1  112.0680019 +1   57.6536559 +1     9     7     4
  H     1.09903156 +1  112.5927977 +1 -122.7207911 +1     9     7    10
  H     1.10608911 +1  110.5398570 +1 -118.6392554 +1     9     7    11
  C     1.51553453 +1  107.8783983 +1 -122.2065804 +1     7     4     9
  H     1.09595069 +1  113.3534277 +1  -55.7835604 +1    13     7     4
  H     1.10711470 +1  110.6599446 +1 -119.0323901 +1    13     7    14
  H     1.10061869 +1  112.2098240 +1 -119.6107869 +1    13     7    15
  C     2.02416667 +1   82.3140230 +1 -172.3929601 +1     6     1     2
  H     1.11781996 +1  128.2573228 +1   40.5943236 +1    17     6     1
  C     1.52267648 +1   85.8546633 +1  115.1609981 +1    17     6    18
  H     1.09840096 +1  111.8827859 +1  -68.4413533 +1    19    17     6
  H     1.10375003 +1  110.9783613 +1 -119.4049747 +1    19    17    20
  H     1.09973009 +1  112.4974990 +1 -119.2659020 +1    19    17    21
  C     1.52042972 +1  103.3282065 +1  112.5051967 +1    17     6    19
  H     1.09888317 +1  112.1830112 +1   97.3164079 +1    23    17     6
  H     1.09803755 +1  112.0252434 +1 -122.4590481 +1    23    17    24
  H     1.10738031 +1  110.8357233 +1 -119.2762704 +1    23    17    25
  O     2.18207475 +1   76.0775825 +1 -158.7414451 +1     1     2     6
  H     1.01183240 +1  119.3621124 +1  -75.6628963 +1    27     1     2
  C     1.45341345 +1  132.7916460 +1 -176.2208710 +1    27     1    28
  H     1.11474254 +1  103.2288139 +1  -22.5862135 +1    29    27     1
  C     1.51911772 +1  108.1824775 +1 -118.4172026 +1    29    27    30
  H     1.10098299 +1  111.5968412 +1   55.7437036 +1    31    29    27
  H     1.10002554 +1  112.6805622 +1 -121.0385542 +1    31    29    32
  H     1.10306752 +1  111.1883081 +1 -119.7527428 +1    31    29    33
  C     1.52027429 +1  106.7308936 +1 -122.6407475 +1    29    27    31
  H     1.09625175 +1  112.0459156 +1  -53.7160112 +1    35    29    27
  H     1.10210598 +1  111.4072334 +1 -121.2387808 +1    35    29    36
  H     1.10292107 +1  111.9070822 +1 -119.6864453 +1    35    29    37
  O     2.16805098 +1  117.6596825 +1   69.1338685 +1     1     2    27
  H     1.00462598 +1  123.1113601 +1 -129.0736566 +1    39     1     2
  C     1.45693821 +1  126.7549960 +1  177.1276311 +1    39     1    40
  H     1.11870703 +1  103.7310807 +1   85.9675950 +1    41    39     1
  C     1.52278223 +1  108.4559511 +1  119.3815328 +1    41    39    42
  H     1.09899046 +1  112.3056186 +1  -57.7157861 +1    43    41    39
  H     1.10487228 +1  110.7484741 +1 -118.7993133 +1    43    41    44
  H     1.09830128 +1  112.4011013 +1 -119.0146033 +1    43    41    45
  C     1.51696833 +1  107.4720473 +1  122.1445812 +1    41    39    43
  H     1.10104315 +1  113.0056097 +1   71.0582460 +1    47    41    39
  H     1.10154918 +1  112.6896063 +1 -122.1804985 +1    47    41    48
  H     1.10788172 +1  110.8340545 +1 -119.0838650 +1    47    41    49
  O     1.00503667 +1   41.2359595 +1   12.7756220 +1     6     1    17