Accuracy

Lu(Cp)2N2Cl (BIVBIR)a   7184 Lu(Cp)2N2Cl (BIVBIR)a

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    #  Species Formula
  7174 Lutetium complex, CCDC: POHDIZ (Geo)C2H7N4O11Lu
  7175 Lu(III)O8(-) (OGEYEE) (Geo)C8H12O12Lu
  7176 Lu(III)O8(-) (OGEYEE)C8H12O12Lu
  7177 Lutetium complex, CCDC: HELGUA (Geo)H6N3O12Lu
  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)a C18H28N2ClLu
  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


ΔHf: -76.5 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 PM7
Lu(Cp)2N2Cl (BIVBIR)a
 H=-76.5 HR=PW91D
 Lu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.53549880 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.64231062 +1   88.3568272 +1    0.0000000 +0     1     2     0
  N     2.55339956 +1   74.8622737 +1   94.7307312 +1     1     2     3
  C     2.64324722 +1   88.4661258 +1   84.8902471 +1     1     2     4
  C     1.42283210 +1   80.5675459 +1 -133.9394410 +1     5     1     2
  C     1.41791347 +1  108.8032805 +1  -61.0719356 +1     6     5     1
  C     1.43097836 +1  108.0783928 +1   -2.0377135 +1     7     6     5
  C     1.42761554 +1   68.1398498 +1 -113.3210060 +1     5     1     6
  C     1.48346129 +1  124.8326996 +1 -114.3379871 +1     9     5     1
  C     1.54103728 +1  111.5197103 +1   85.3900571 +1    10     9     5
  C     2.43404935 +1  147.0531185 +1   49.2327577 +1    11    10     9
  C     2.41691736 +1   60.1979938 +1   35.1722754 +1    12    11    10
  C     1.42283596 +1   80.4789095 +1 -133.4823431 +1     3     1     2
  C     1.41804399 +1  108.7991768 +1  -61.1540745 +1    14     3     1
  C     1.43104200 +1  108.0693350 +1   -2.0718055 +1    15    14     3
  C     1.43745113 +1  107.3296955 +1    1.0106094 +1    16    15    14
  C     1.48349229 +1  126.7593110 +1 -175.1638218 +1    17    16    15
  C     1.50004850 +1  103.5468787 +1  -70.7033433 +1     4     1     2
  C     1.49410459 +1  114.7146882 +1  118.3711433 +1     4     1    19
  C     1.49577971 +1  112.9982071 +1  124.2650949 +1     4     1    20
  H     1.07765030 +1  123.3269442 +1 -118.9445696 +1     5     1     9
  H     1.07511195 +1  124.8649586 +1 -171.5147166 +1     6     5     7
  H     1.07628835 +1  126.2057208 +1 -171.5904190 +1     7     6     8
  H     1.07885405 +1  125.2510259 +1 -168.0552665 +1     8     7     6
  H     1.11674041 +1  109.4558479 +1 -120.5402099 +1    10     9    11
  H     1.11809370 +1  109.8618700 +1  121.8797515 +1    11    10    12
  H     1.11820773 +1  109.2846427 +1  116.3193507 +1    11    10    27
  H     1.10445797 +1  143.4624805 +1  -60.3831076 +1    12    11    13
  H     1.10667514 +1   86.1385899 +1 -112.1247409 +1    12    11    29
  H     1.10508044 +1   98.6953042 +1 -107.8026376 +1    12    11    30
  H     1.10333162 +1  145.6525602 +1  -52.6794105 +1    13    12    11
  H     1.10363329 +1   87.0916029 +1 -115.7073769 +1    13    12    32
  H     1.10668952 +1   96.1539961 +1 -108.3667253 +1    13    12    33
  H     1.07771993 +1  123.1825507 +1  127.6065886 +1     3     1    14
  H     1.07540617 +1  124.8325883 +1 -171.4422006 +1    14     3    15
  H     1.07631967 +1  126.2122818 +1 -171.4668454 +1    15    14    16
  H     1.07875414 +1  125.2856614 +1 -169.0756355 +1    16    15    17
  H     1.11184399 +1  110.1968789 +1   22.4226619 +1    18    17    16
  H     1.11805951 +1  110.6476044 +1  178.3437781 +1    19     4     1
  H     1.11831920 +1  109.0914704 +1 -116.6134527 +1    19     4    40
  H     1.10452284 +1  109.5033783 +1   49.8027113 +1    20     4     1
  H     1.10680821 +1  111.1204048 +1 -116.9179748 +1    20     4    42
  H     1.10499812 +1  112.4940069 +1 -121.4339704 +1    20     4    43
  H     1.10631357 +1  112.3122102 +1  158.7820628 +1    21     4     1
  H     1.10356403 +1  110.4105508 +1 -120.9869654 +1    21     4    45
  H     1.10417306 +1  110.4724218 +1 -117.5349130 +1    21     4    46
  H     1.11206182 +1  110.1666841 +1 -116.1580446 +1    10     9    26
  H     1.11663786 +1  109.4600090 +1  116.2206090 +1    18    17    39
  N     1.50013025 +1  111.5199975 +1  120.6717819 +1    11    10    28