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

Lu(III)(Cp)2N2(-) (TABCOO)   7135 Lu(III)(Cp)2N2(-) (TABCOO)

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    #  Species Formula
  7125 Lutetium, atomLu
  7126 Lu(III)(Cp)C3(-) (CUTGUT) (Geo)C13H24Lu
  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


ΔHf: 61.8 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.
  
 CHARGE=-1 PULAY PM7
Lu(III)(Cp)2N2(-) (TABCOO)
 H=61.8 HR=PW91D
 Lu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.16160580 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.16180287 +1   89.9034681 +1    0.0000000 +0     1     2     0
  C     2.77416263 +1  124.5096386 +1  142.4898453 +1     1     2     3
  C     1.41028487 +1   77.2552813 +1 -145.8615283 +1     4     1     2
  C     1.43064256 +1  108.0100464 +1   63.3090680 +1     5     4     1
  C     2.78683920 +1  129.9445570 +1   79.6889351 +1     1     2     4
  C     1.42737813 +1   67.1344315 +1   97.0986402 +1     7     1     2
  C     1.43630657 +1  107.6804937 +1  -69.9773831 +1     8     7     1
  C     1.41623023 +1  107.6036785 +1    2.4096356 +1     9     8     7
  C     1.43084408 +1  108.2824699 +1   -0.8905251 +1    10     9     8
  C     1.38456743 +1  111.3305084 +1   81.5959293 +1     2     1     3
  C     1.41625190 +1  124.4709580 +1  117.8334890 +1    12     2     1
  C     1.38944680 +1  119.9807651 +1 -179.5710475 +1    13    12     2
  C     1.39110842 +1  121.0233690 +1   -1.8871072 +1    14    13    12
  C     1.39823225 +1  119.3006586 +1   -2.6154665 +1    15    14    13
  C     1.42224341 +1  116.9213997 +1  173.9795656 +1    12     2    13
  C     1.39985986 +1   99.3610737 +1  132.5582390 +1     2     1    12
  C     1.42237875 +1  115.0431407 +1  101.6069472 +1    18     2     1
  C     1.38405900 +1  119.9928639 +1 -177.9674224 +1    19    18     2
  C     1.39797906 +1  120.6824241 +1   -0.7507759 +1    20    19    18
  C     1.39139091 +1  119.6556216 +1   -0.3282257 +1    21    20    19
  C     1.41210423 +1  126.0427550 +1 -179.8527451 +1    18     2    19
  C     1.39969709 +1   99.3181410 +1 -145.9645818 +1     3     1     2
  C     1.42272809 +1  114.8971279 +1  102.3690947 +1    24     3     1
  C     1.38391132 +1  120.0126632 +1 -177.8384486 +1    25    24     3
  C     1.39796552 +1  120.6868716 +1   -0.7808352 +1    26    25    24
  C     1.39126874 +1  119.6354274 +1   -0.4123124 +1    27    26    25
  C     1.41209049 +1  126.2268659 +1 -179.8611795 +1    24     3    25
  C     1.38510869 +1  110.0343542 +1 -131.9991637 +1     3     1    24
  C     1.42251312 +1  116.8009331 +1  -69.5562609 +1    30     3     1
  C     1.38348388 +1  120.0887804 +1  178.7079453 +1    31    30     3
  C     1.39830157 +1  120.8741373 +1    2.4359066 +1    32    31    30
  C     1.39101474 +1  119.2920097 +1    2.4809559 +1    33    32    31
  C     1.38951160 +1  121.0279729 +1   -2.6590108 +1    34    33    32
  H     2.23100926 +1  131.0651580 +1    3.0846458 +1     6     5     4
  H     1.08950109 +1  118.4404792 +1  179.4375906 +1    19    18    20
  H     2.23360488 +1   81.5919736 +1  135.5779815 +1     4     1     5
  H     1.08925989 +1  119.4722868 +1 -179.8242004 +1    20    19    21
  H     1.07512033 +1  124.4983783 +1   98.6121592 +1     4     1    38
  H     1.08327317 +1  120.0426751 +1 -179.8528361 +1    21    20    22
  H     1.07330865 +1  126.2933722 +1  174.2106579 +1     5     4     6
  H     1.08958334 +1  120.1484213 +1 -179.7111738 +1    22    21    20
  H     1.07757613 +1  125.7639903 +1  166.4193698 +1     6     5    36
  H     1.08785162 +1  120.0904592 +1   -0.3327333 +1    23    18     2
  H     1.07493044 +1  124.8247085 +1  117.6700243 +1     7     1     8
  H     1.08946899 +1  118.4145666 +1  179.4391281 +1    25    24    26
  H     1.08157494 +1  125.2768806 +1 -165.9150266 +1     8     7     9
  H     1.08926664 +1  119.4736648 +1 -179.8080467 +1    26    25    27
  H     1.08108933 +1  125.8386523 +1 -172.5344236 +1     9     8    10
  H     1.08327371 +1  120.0563207 +1 -179.8037966 +1    27    26    28
  H     1.07790786 +1  125.1870424 +1 -170.4954915 +1    10     9    11
  H     1.08960801 +1  120.1523903 +1 -179.6351550 +1    28    27    26
  H     1.07322517 +1  125.3845277 +1 -175.2391623 +1    11    10     9
  H     1.08786325 +1  120.1488062 +1   -0.4414044 +1    29    24     3
  H     1.08385568 +1  119.7806145 +1 -179.8463562 +1    13    12    14
  H     1.09298714 +1  119.3182602 +1  178.5919375 +1    31    30    32
  H     1.08865405 +1  119.0630507 +1 -179.8772060 +1    14    13    15
  H     1.08927454 +1  119.2711042 +1  179.1623050 +1    32    31    33
  H     1.08148301 +1  120.5341094 +1 -178.8538963 +1    15    14    16
  H     1.08152544 +1  120.1504360 +1  178.8638534 +1    33    32    34
  H     1.08928258 +1  119.8536772 +1 -176.8144636 +1    16    15    14
  H     1.08872455 +1  119.9140359 +1  179.8102223 +1    34    33    35
  H     1.09271322 +1  119.3565736 +1   -2.5440508 +1    17    12     2
  H     1.08387242 +1  120.2421484 +1  177.7817316 +1    35    34    33
  C     1.08079426 +1   30.8706335 +1  -10.0590601 +1    36     6     5
  C     1.08143782 +1   31.4400426 +1  -50.9320463 +1    38     4     1