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

Lu(III)C3N3 (CILCUV)   7137 Lu(III)C3N3 (CILCUV)

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    #  Species Formula
  7127 Lu(III)(Cp)C3(-) (CUTGUT)C13H24Lu
  7128 Lu(III)C4(-) (FAZDIT) (Geo)C16H36Lu
  7129 Lu(III)C4(-) (FAZDIT)C16H36Lu
  7130 Lu(Cp)(C8) (LAWREG) (Geo)C17H21Lu
  7131 Lu(Cp)(C8) (LAWREG)C17H21Lu
  7132 Lu(III)(Cp)2CN (PAGGUZ) (Geo)C15H22NLu
  7133 Lu(III)(Cp)2CN (PAGGUZ)C15H22NLu
  7134 Lu(III)(Cp)2N2(-) (TABCOO) (Geo)C34H30N2Lu
  7135 Lu(III)(Cp)2N2(-) (TABCOO)C34H30N2Lu
  7136 Lu(III)C3N3 (CILCUV) (Geo)C27H36N3Lu
  7137 Lu(III)C3N3 (CILCUV) C27H36N3Lu
  7138 Lutetium complex, CCDC: XEPLUZ (Geo)C40H32N8Lu
  7139 Lu(0)N8 (XEPLOT) (Geo)C40H32N8Lu
  7140 Lutetium complex, CCDC: DIHZID (Geo)C51H83N8Lu
  7141 Lutetium complex, CCDC: DICBUM (Geo)C64H32N16Lu
  7142 Lu(Cp)2CO (BTHFLU) (Geo)C16H25OLu
  7143 Lu(Cp)2CO (BTHFLU)C16H25OLu
  7144 Lu(III)(Cp)3O (DEYYOV) (Geo)C19H23OLu
  7145 Lu(III)(Cp)3O (DEYYOV)C19H23OLu
  7146 Lu(III)(Cp)2NO (JENNEV) (Geo)C20H26NOLu
  7147 Lu(III)(Cp)2NO (JENNEV)C20H26NOLu


ΔHf: 100.7 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)C3N3 (CILCUV)
 H=100.7 HR=PW91D
 Lu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     3.35580057 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.47020138 +1   63.7547615 +1    0.0000000 +0     1     2     0
  N     2.39464542 +1   76.1491906 +1  142.9923775 +1     1     2     3
  C     1.49043614 +1   83.7802545 +1  -38.2793269 +1     2     1     3
  C     1.41392915 +1   77.1607386 +1   50.4865658 +1     3     1     2
  C     1.40309527 +1  120.9552208 +1   76.2299156 +1     6     3     1
  C     1.40179672 +1  120.2380206 +1   -1.6075456 +1     7     6     3
  C     1.39624073 +1  119.5360062 +1    1.5084371 +1     8     7     6
  C     1.40199673 +1  119.8627288 +1    0.5048674 +1     9     8     7
  C     1.48208205 +1   88.9844761 +1  110.7522373 +1     2     1     5
  C     1.49061570 +1  151.4269300 +1  128.8397995 +1     2     1    11
  C     2.95381552 +1  100.0484604 +1  145.5387135 +1     1     2     4
  C     1.50884648 +1   74.2264567 +1  -53.0262087 +1    13     1     2
  C     1.40062827 +1  118.7898478 +1  160.5362312 +1    14    13     1
  C     1.39432570 +1  119.3675573 +1  174.5903616 +1    15    14    13
  C     1.39234072 +1  120.4764150 +1   -0.6978969 +1    16    15    14
  C     1.40106557 +1  120.1128707 +1    2.5297791 +1    17    16    15
  C     1.37781032 +1  118.6556856 +1   -0.8456301 +1    18    17    16
  C     2.44102024 +1   81.1237011 +1 -157.3762604 +1    13     1    14
  C     2.40592560 +1   61.1144081 +1   76.5580024 +1    20    13     1
  C     1.50816866 +1   98.0562496 +1  139.9634221 +1     4     1     2
  C     1.50859662 +1  109.8979602 +1   51.5253618 +1    22     4     1
  C     1.39931062 +1  121.2874202 +1  152.4011498 +1    23    22     4
  C     1.39527505 +1  119.1092445 +1 -174.4080010 +1    24    23    22
  C     1.39425646 +1  121.0013169 +1    1.2539788 +1    25    24    23
  C     1.40112996 +1  120.1670896 +1   -2.7043592 +1    26    25    24
  C     1.38233875 +1  120.3728526 +1 -176.7695280 +1    23    22    24
  C     1.49985168 +1  114.1546316 +1  114.2741622 +1     4     1    22
  C     1.49075026 +1  117.5933929 +1  127.6116586 +1     4     1    29
  H     1.12083448 +1  111.7645861 +1  125.2882153 +1     5     2     1
  H     1.11484585 +1  108.8148765 +1  118.7412529 +1     5     2    31
  H     1.09176587 +1  120.0240208 +1  175.2884795 +1     7     6     8
  H     1.08719361 +1  120.0459568 +1  177.7093935 +1     8     7     9
  H     1.09025034 +1  119.9421682 +1  176.0492493 +1     9     8    10
  H     1.09380857 +1  120.0895993 +1  169.3137035 +1    10     9     8
  H     1.11127826 +1  110.7301576 +1  -40.6836859 +1    11     2     1
  H     1.10300777 +1  113.5175799 +1 -120.2060606 +1    11     2    37
  H     1.10185232 +1  108.6988913 +1 -122.5899792 +1    11     2    38
  H     1.10010969 +1  109.4681129 +1   52.9430693 +1    12     2     1
  H     1.10184470 +1  108.4576168 +1 -117.5377656 +1    12     2    40
  H     1.10189498 +1  113.7863695 +1 -120.7991605 +1    12     2    41
  H     1.13121616 +1   84.8289727 +1  -90.9272522 +1    13     1    20
  H     1.12234368 +1  164.7300418 +1  140.7054784 +1    13     1    43
  H     1.08845074 +1  120.1404455 +1 -179.5842883 +1    15    14    16
  H     1.08908599 +1  119.5880246 +1 -179.2720176 +1    16    15    17
  H     1.08854388 +1  120.4185725 +1  179.6613889 +1    17    16    18
  H     1.08764211 +1  119.7695631 +1 -179.0307858 +1    18    17    19
  H     1.10421338 +1  143.0377466 +1  -56.4452630 +1    20    13    21
  H     1.10607133 +1   86.1726486 +1 -114.0663811 +1    20    13    49
  H     1.10541197 +1   98.2564128 +1 -108.1788884 +1    20    13    50
  H     1.10619963 +1  148.1908784 +1  -36.2283720 +1    21    20    13
  H     1.10682853 +1   90.1798019 +1 -122.6416242 +1    21    20    52
  H     1.10626244 +1   91.2836876 +1 -109.6807063 +1    21    20    53
  H     1.12230181 +1  110.0423186 +1  121.6528146 +1    22     4    23
  H     1.12033243 +1  110.0257071 +1  117.3672380 +1    22     4    55
  H     1.08792996 +1  120.2916266 +1  179.4915847 +1    24    23    25
  H     1.08969665 +1  119.3532721 +1  179.0236835 +1    25    24    26
  H     1.08947704 +1  120.3239005 +1 -179.9405651 +1    26    25    27
  H     1.08853473 +1  121.3905589 +1  179.2812494 +1    27    26    25
  H     1.10456790 +1  109.7163194 +1   75.4398199 +1    29     4     1
  H     1.10779787 +1  110.5694920 +1 -117.6096029 +1    29     4    61
  H     1.10640889 +1  112.0260867 +1 -120.9835431 +1    29     4    62
  H     1.10820328 +1  109.1095489 +1  -77.2115229 +1    30     4     1
  H     1.10393494 +1  112.8331144 +1 -122.2526898 +1    30     4    64
  H     1.10684938 +1  110.5790456 +1 -123.2858221 +1    30     4    65
  N     1.49547564 +1   35.6603771 +1 -117.8001830 +1    20    13    51