PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

Lu(III)(Cp)2BrN2 (HAFWIU)   7195 Lu(III)(Cp)2BrN2 (HAFWIU)

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    #  Species Formula
  7185 Lu(Cp)2N2Cl (BIVBIR)aC18H28N2ClLu
  7186 Lu(III)(Cp)2OCl (FATGIQ10) (Geo)C14H18OClLu
  7187 Lu(III)(Cp)2OCl (FATGIQ10)C14H18OClLu
  7188 Lu(Cp)2O2Cl (AXOMUV) (Geo)C28H30O2ClLu
  7189 Lu(Cp)2O2Cl (AXOMUV)C28H30O2ClLu
  7190 Lu(Cp)2Cl2(-) (BISVEE) (Geo)C21H18Cl2Lu
  7191 Lu(III)O4Cl3 (EWIQIK) (Geo)C8H20O4Cl3Lu
  7192 Lu(III)O4Cl3 (EWIQIK)C8H20O4Cl3Lu
  7193 Lu(III)Cl5O(2-) (UNETAI) (Geo)H2OCl5Lu
  7194 Lu(III)(Cp)2BrN2 (HAFWIU) (Geo)C24H28N2BrLu
  7195 Lu(III)(Cp)2BrN2 (HAFWIU) C24H28N2BrLu
  7196 Lu(III)N5OI(+) (ESECIO) (Geo)C28H32N5OILu
  7197 Lu(III)N5OI(+) (ESECIO)C28H32N5OILu
  7198 Lu(III)N5I2(+) (ESECOU) (Geo)C25H25N5I2Lu
  7199 Lu(III)O4I2(+) (ESECEK) (Geo)C12H32O4I2Lu
  7200 Lu(III)O4I2(+) (ESECEK)C12H32O4I2Lu
  7201 Lutetium complex, CCDC: BORQEE (Geo)C48H42N8O6Lu2
  7202 Lutetium complex, CCDC: XECRIG (Geo)C30H36N6O8Lu2
  7203 Lutetium complex, CCDC: XEWRAS (Geo)C36H34N4O12Lu2
  7204 Lutetium complex, CCDC: QQQENA01 (Geo)C12H26O16Lu2
  7205 Lutetium complex, CCDC: XEWYIH (Geo)C12H12O18F18Lu2


ΔHf: -21.9 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(III)(Cp)2BrN2 (HAFWIU)
 H=-21.9 HR=PW91D
 Lu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.26117904 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.69803961 +1   75.6171818 +1    0.0000000 +0     1     2     0
  C     2.61110112 +1  130.3854726 +1  -67.7713042 +1     1     2     3
  C     2.46851822 +1  145.4558345 +1  177.3971125 +1     3     1     2
  C     1.39489512 +1  115.4005248 +1  115.6872689 +1     5     3     1
  C     1.39347323 +1  119.7213476 +1  139.7530480 +1     6     5     3
  C     1.39399725 +1  120.0910740 +1    0.0554129 +1     7     6     5
  C     1.39408281 +1  120.0521333 +1    0.2620531 +1     8     7     6
  C     1.39320180 +1  120.0610366 +1   -0.2278543 +1     9     8     7
  C     1.42734201 +1   74.5580420 +1 -108.7038559 +1     4     1     2
  C     1.42847037 +1   77.3304088 +1  112.7723688 +1     4     1    11
  C     1.42079938 +1  108.1078783 +1  -68.8708316 +1    12     4     1
  C     1.42152683 +1  108.1164864 +1   -0.2037536 +1    13    12     4
  N     2.70034208 +1   75.5846950 +1 -112.2988019 +1     1     2     4
  C     2.61805658 +1  132.7574652 +1 -110.2147682 +1     1     2    15
  C     1.42765003 +1   73.7487421 +1  100.1717688 +1    16     1     2
  C     1.42847339 +1  107.7806067 +1  -71.0124448 +1    17    16     1
  C     1.42068594 +1  108.1199496 +1    0.0463729 +1    18    17    16
  C     1.42151957 +1  108.1160901 +1   -0.1815863 +1    19    18    17
  C     1.49315076 +1  110.8583141 +1 -176.8709113 +1    15     1     2
  C     1.50661270 +1  110.7764482 +1 -173.2690150 +1    21    15     1
  C     1.39511819 +1  119.7763454 +1  -89.0033176 +1    22    21    15
  C     1.39488162 +1  119.9013962 +1  179.0078568 +1    22    21    23
  C     1.39320215 +1  119.7353540 +1  178.6552656 +1    23    22    21
  C     1.39344455 +1  119.7508789 +1 -178.6516572 +1    24    22    21
  C     1.39408771 +1  120.0794642 +1    0.0651163 +1    25    23    22
  H     1.08886542 +1  120.3704365 +1  179.6008821 +1     6     5     7
  H     1.08899312 +1  119.9277311 +1  179.8829418 +1     7     6     8
  H     1.08883441 +1  119.9650663 +1  179.8379887 +1     8     7     9
  H     1.08906559 +1  120.0185963 +1  179.8397713 +1     9     8    10
  H     1.08901498 +1  119.9090654 +1  179.4259143 +1    10     9     8
  H     1.07649399 +1  125.4509766 +1 -116.9122100 +1    11     4     1
  H     1.07641599 +1  121.1061923 +1  124.9326590 +1     4     1    12
  H     1.07382130 +1  125.9895130 +1 -171.3161740 +1    12     4    13
  H     1.07429466 +1  125.7372808 +1 -173.6135930 +1    13    12    14
  H     1.07337727 +1  125.3194102 +1 -170.4509155 +1    14    13    12
  H     1.02643894 +1  107.3300462 +1 -120.0347884 +1    15     1    21
  H     1.07666508 +1  121.1123991 +1  121.9448369 +1    16     1    17
  H     1.07648297 +1  125.3418605 +1 -171.6732352 +1    17    16    18
  H     1.07378041 +1  125.9708128 +1 -171.3121427 +1    18    17    19
  H     1.07419322 +1  125.7649684 +1 -173.7770782 +1    19    18    20
  H     1.07334912 +1  125.3267782 +1 -170.4357166 +1    20    19    18
  H     1.11685425 +1  108.8503791 +1  122.9672204 +1    21    15    22
  H     1.11639272 +1  108.7971518 +1  113.9066279 +1    21    15    44
  H     1.08881781 +1  120.3598610 +1  179.5641434 +1    23    22    25
  H     1.08920191 +1  120.3466137 +1 -179.5665951 +1    24    22    26
  H     1.08894634 +1  119.9416188 +1  179.8488425 +1    25    23    27
  H     1.08906240 +1  119.9115281 +1 -179.9489171 +1    26    24    22
  H     1.08876943 +1  119.9700671 +1 -179.9767081 +1    27    25    23
  H     1.02540042 +1  111.1547330 +1  128.1034638 +1     3     1     5
  H     1.02628933 +1  108.0649232 +1  116.9728319 +1     3     1    51
  H     2.13281634 +1   95.4692475 +1  146.7009002 +1     3     1    52
  H     1.77203551 +1   65.5031401 +1  -86.9403050 +1    53     3     1
  H     1.02506520 +1  111.8654228 +1 -116.9341854 +1    15     1    38
  C     1.11698954 +1   37.4771705 +1  -40.7233075 +1    54    53     3