Accuracy

Lu(Cp)2O2Cl (AXOMUV)   7188 Lu(Cp)2O2Cl (AXOMUV)

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    #  Species Formula
  7178 Lutetium complex, CCDC: XONZOP (Geo)C46H48NO4Si2Lu
  7179 Lutetium complex, CCDC: SUDDOK (Geo)C14H26O12S2Lu
  7180 Lutetium complex, CCDC: FEWKEX (Geo)C36H30N3O12S3Lu
  7181 Lu(III)N6(3-) (PUKRUI) (Geo)C6N6S6Lu
  7182 Lu(III)N6(3-) (PUKRUI)C6N6S6Lu
  7183 Lu(Cp)2N2Cl (BIVBIR)a (Geo)C18H28N2ClLu
  7184 Lu(Cp)2N2Cl (BIVBIR)aC18H28N2ClLu
  7185 Lu(III)(Cp)2OCl (FATGIQ10) (Geo)C14H18OClLu
  7186 Lu(III)(Cp)2OCl (FATGIQ10)C14H18OClLu
  7187 Lu(Cp)2O2Cl (AXOMUV) (Geo)C28H30O2ClLu
  7188 Lu(Cp)2O2Cl (AXOMUV) C28H30O2ClLu
  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


ΔHf: -129.6 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.
  
 PULAY PM7
Lu(Cp)2O2Cl (AXOMUV)
 H=-129.6 HR=PW91D
 Lu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.50905430 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.20185867 +1   77.9384872 +1    0.0000000 +0     1     2     0
  C     2.44151857 +1   90.4618548 +1  -86.9856842 +1     1     2     3
  C     1.44767874 +1   75.7267556 +1  131.3750591 +1     4     1     2
  C     1.42209006 +1  107.7230076 +1   75.4841226 +1     5     4     1
  H     1.08190682 +1  125.0163544 +1  174.6275107 +1     6     5     4
  C     1.41876791 +1  109.5011254 +1 -173.8031429 +1     6     5     7
  H     1.07325139 +1  125.7301737 +1  171.6822053 +1     8     6     5
  C     1.42933654 +1  107.9913873 +1 -171.6928621 +1     8     6     9
  C     1.41239559 +1  133.0281371 +1  174.8147746 +1    10     8     6
  H     1.08829645 +1  118.6957025 +1    0.4955091 +1    11    10     8
  C     1.37509484 +1  119.1851267 +1 -178.6644974 +1    11    10    12
  H     1.08970410 +1  120.1413946 +1  179.0060491 +1    13    11    10
  C     1.41899725 +1  121.6181109 +1 -179.2960391 +1    13    11    14
  H     1.09061782 +1  118.7310167 +1 -178.0431553 +1    15    13    11
  C     1.37528707 +1  121.3583265 +1 -179.3079446 +1    15    13    16
  H     1.09036251 +1  122.1418325 +1  178.0587373 +1    17    15    13
  C     1.48089382 +1  125.1166845 +1  178.5270765 +1     5     4     6
  H     1.11381720 +1  109.9713345 +1  -14.5313340 +1    19     5     4
  H     1.11537243 +1  110.5557757 +1 -117.6800426 +1    19     5    20
  C     1.52955532 +1  108.2179850 +1 -120.9499343 +1    19     5    21
  H     1.11665951 +1  111.0504873 +1   66.8464215 +1    22    19     5
  C     1.53701762 +1  114.5215924 +1  127.9447393 +1    22    19    23
  H     1.10382813 +1  111.1745301 +1 -103.7603771 +1    24    22    19
  H     1.10591776 +1  111.3874871 +1  118.7868533 +1    24    22    25
  C     1.53065714 +1  104.1580341 +1  120.0345836 +1    24    22    26
  H     1.10382348 +1  112.5261357 +1 -148.3441918 +1    27    24    22
  H     1.10548909 +1  111.5068008 +1 -119.9471375 +1    27    24    28
  C     1.44446007 +1  129.7572971 +1   24.3839335 +1     3     1     2
  H     1.10533642 +1  105.9571817 +1   43.2056619 +1    30     3     1
  H     1.10764327 +1  106.4371887 +1 -117.2803373 +1    30     3    31
  C     2.53138477 +1  104.0856079 +1 -152.9969279 +1     1     2     4
  C     1.42413635 +1   82.6169316 +1  -34.2316825 +1    33     1     2
  H     1.08138937 +1  125.0117960 +1  117.5433013 +1    34    33     1
  C     1.41461153 +1  109.5423357 +1  174.4905590 +1    34    33    35
  H     1.07385061 +1  125.8607933 +1 -172.0854134 +1    36    34    33
  C     1.42689216 +1  108.1372919 +1  173.2902383 +1    36    34    37
  C     1.41051595 +1  132.9604591 +1 -174.8648676 +1    38    36    34
  H     1.08937764 +1  118.5334536 +1   -1.5063262 +1    39    38    36
  C     1.37558719 +1  119.3101164 +1  177.9989116 +1    39    38    40
  H     1.08969735 +1  120.1339187 +1 -179.3963113 +1    41    39    38
  C     1.41828628 +1  121.5421343 +1  178.3819890 +1    41    39    42
  H     1.09023711 +1  118.5539477 +1 -179.3350220 +1    43    41    39
  C     1.37547564 +1  121.4624194 +1  178.6487628 +1    43    41    44
  H     1.08947955 +1  122.1699496 +1 -177.3312167 +1    45    43    41
  C     1.44469068 +1   70.0282240 +1 -111.9798166 +1    33     1    34
  C     1.47974899 +1  113.3810877 +1 -121.5909481 +1    33     1    47
  H     1.11405062 +1  110.5060128 +1  122.4107464 +1    48    33     1
  H     1.11380424 +1  109.6782139 +1  117.5805495 +1    48    33    49
  C     1.53842473 +1  109.0110387 +1  121.3136599 +1    48    33    50
  H     1.11582969 +1  111.6253749 +1   78.2922927 +1    51    48    33
  C     1.54009736 +1  113.7048626 +1  127.9623759 +1    51    48    52
  H     1.10521032 +1  110.6593393 +1 -129.0005275 +1    53    51    48
  H     1.10496727 +1  111.2482099 +1  117.9694536 +1    53    51    54
  C     1.53313946 +1  105.6659578 +1  121.4099783 +1    53    51    55
  H     1.10396407 +1  112.1163708 +1 -129.1257602 +1    56    53    51
  H     1.10644792 +1  111.1181514 +1 -119.2681793 +1    56    53    57
  C     1.53175567 +1  105.0464891 +1 -119.7275402 +1    56    53    58
  H     1.10785398 +1  113.6370494 +1  136.6920927 +1    59    56    53
  H     1.10561898 +1  113.6710562 +1  127.3455659 +1    59    56    60
  O     1.44238926 +1  106.4628417 +1  117.3166206 +1    59    56    61