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

in(iii)o6 (acacin)   5427 In(III)O6 (ACACIN)

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    #  Species Formula
  5417 In(III)C4(-) (CMEIND)C4H12In
  5418 In(III)(NH3)6H18N6In
  5419 In(III)(NH3)6 (Geo)H18N6In
  5420 Indium oxideOIn
  5421 Indium hydroxideHOIn
  5422 Indium tri-hydroxideH3O3In
  5423 Indium tri-hydroxide (Geo)H3O3In
  5424 In(III)(H2O)6H12O6In
  5425 In(III)(H2O)6 (Geo)H12O6In
  5426 In(III)O6 (ACACIN) (Geo)C15H21O6In
  5427 In(III)O6 (ACACIN) C15H21O6In
  5428 In(III)(pc)3(3-)C18H12O6In
  5429 In(III)(pc)3(3-) (Geo)C18H12O6In
  5430 In(III)N2O6 (BPACIN) (Geo)C16H17N2O6In
  5431 In(III)N2O6 (BPACIN)C16H17N2O6In
  5432 Indium(III)(EDTA) (Geo)C10H12N2O8In
  5433 Indium(III)(EDTA)C10H12N2O8In
  5434 In(III)(Ox)3(3-)C6O12In
  5435 In(III)(Ox)3(3-) (Geo)C6O12In
  5436 Indium fluorideFIn
  5437 Indium fluoride (Geo)FIn


ΔHf: -309.6 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.
  
 PM7
In(III)O6 (ACACIN)
 H=-309.6 HR=PW91D
 In     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.16786588 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.16663116 +1   83.1752620 +1    0.0000000 +0     1     2     0
  O     2.16593528 +1   91.9392035 +1  -96.1663133 +1     1     2     3
  O     2.16841232 +1   96.1217816 +1 -173.8027062 +1     1     2     4
  C     2.94577366 +1   73.4039859 +1  173.6286324 +1     4     1     2
  C     1.39788990 +1   52.6772109 +1 -179.5199974 +1     6     4     1
  C     1.25534909 +1  129.3655715 +1   -0.2410002 +1     4     1     6
  C     1.50696674 +1  113.3997741 +1 -179.9502017 +1     8     4     1
  C     1.50700042 +1  172.2504789 +1   -6.7648503 +1     6     4     7
  C     2.31270543 +1  165.8121257 +1   83.4543726 +1     5     1     2
  C     2.37475889 +1  101.0908129 +1    4.1662572 +1     5     1    11
  C     1.39755439 +1   99.5750628 +1    1.0194556 +1    12     5     1
  C     1.50705813 +1  119.6090830 +1  179.8273704 +1    13    12     5
  C     1.25483243 +1  129.1211551 +1   -0.6510484 +1     5     1    12
  C     1.25541815 +1  129.1495015 +1    1.8215395 +1     3     1     2
  C     1.39753908 +1  127.0132516 +1   -1.9480957 +1    16     3     1
  C     1.25513348 +1  129.1624905 +1   -0.9011166 +1     2     1     3
  C     1.50696253 +1  113.4370979 +1 -179.7069264 +1    18     2     1
  C     1.50701649 +1  113.3761912 +1 -179.6202163 +1    16     3    17
  H     1.08306747 +1  117.7968652 +1 -179.9092746 +1     7     6     4
  H     1.10084286 +1  111.3968914 +1    1.6503988 +1     9     8     4
  H     1.09747970 +1  110.7598799 +1 -119.7277460 +1     9     8    22
  H     1.09695332 +1  111.0110863 +1 -120.0925388 +1     9     8    23
  H     1.09702540 +1  110.9315717 +1  -52.9866091 +1    10     6     4
  H     1.10080370 +1  111.3761247 +1 -120.0908062 +1    10     6    25
  H     1.09733278 +1  110.8800253 +1 -119.8444778 +1    10     6    26
  H     1.10064382 +1   81.5948408 +1 -172.6116147 +1    11     5     1
  H     1.09765447 +1  121.0431088 +1 -105.5077368 +1    11     5    28
  H     1.09678892 +1  124.5337271 +1 -148.5576147 +1    11     5    29
  H     1.08320628 +1  142.6528222 +1  179.9842797 +1    12     5    13
  H     1.10082452 +1  111.3888753 +1  178.8106310 +1    14    13    12
  H     1.09720436 +1  110.8933136 +1 -119.8774130 +1    14    13    32
  H     1.09706545 +1  110.8914388 +1 -120.0998342 +1    14    13    33
  H     1.08325360 +1  117.7610965 +1 -179.5388310 +1    17    16     3
  H     1.09713434 +1  110.9112154 +1  119.0991048 +1    19    18     2
  H     1.10086981 +1  111.3699714 +1 -120.0228343 +1    19    18    36
  H     1.09731946 +1  110.8949082 +1 -119.8967033 +1    19    18    37
  H     1.10089776 +1  111.3826053 +1    0.1509721 +1    20    16     3
  H     1.09741600 +1  110.8126301 +1 -119.7633479 +1    20    16    39
  H     1.09701147 +1  110.9863106 +1 -120.1117127 +1    20    16    40
  O     1.25494107 +1   74.2698780 +1  179.8818122 +1     6     4     8
  O     1.25523414 +1  126.9814106 +1 -179.6712205 +1    13    12    14