Accuracy

in(iii)(pc)3(3-)r   5427 In(III)(pc)3(3-) (Geo)

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    #  Species Formula
  5417 In(III)(NH3)6 (Geo)H18N6In
  5418 Indium oxideOIn
  5419 Indium hydroxideHOIn
  5420 Indium tri-hydroxideH3O3In
  5421 Indium tri-hydroxide (Geo)H3O3In
  5422 In(III)(H2O)6H12O6In
  5423 In(III)(H2O)6 (Geo)H12O6In
  5424 In(III)O6 (ACACIN) (Geo)C15H21O6In
  5425 In(III)O6 (ACACIN)C15H21O6In
  5426 In(III)(pc)3(3-)C18H12O6In
  5427 In(III)(pc)3(3-) (Geo) C18H12O6In
  5428 In(III)N2O6 (BPACIN) (Geo)C16H17N2O6In
  5429 In(III)N2O6 (BPACIN)C16H17N2O6In
  5430 Indium(III)(EDTA) (Geo)C10H12N2O8In
  5431 Indium(III)(EDTA)C10H12N2O8In
  5432 In(III)(Ox)3(3-)C6O12In
  5433 In(III)(Ox)3(3-) (Geo)C6O12In
  5434 Indium fluorideFIn
  5435 Indium fluoride (Geo)FIn
  5436 In(III)F2C2(-) (CUPRIO) (Geo)C2H6F2In
  5437 In(III)F2C2(-) (CUPRIO)C2H6F2In


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=-3 SHIFT=80 PULAY PM7
In(III)(pc)3(3-)
 <In-O> GR=PW91D
 In     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.24405300 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.23039748 +1   73.4220487 +1    0.0000000 +0     1     2     0
  C     1.28409208 +1  115.7333560 +1   -0.0274943 +1     3     1     2
  C     1.28314889 +1  115.3045192 +1   -0.0076965 +1     2     1     3
  C     1.38821244 +1  122.9822719 +1  179.9777444 +1     4     3     1
  C     1.41734641 +1  119.7810088 +1  179.9991597 +1     6     4     3
  C     1.37409510 +1  120.9837267 +1    0.0200892 +1     7     6     4
  C     1.38869607 +1  123.0512877 +1  179.9553754 +1     5     2     1
  H     1.07394506 +1  120.0696788 +1    0.0613546 +1     6     4     3
  H     1.07985101 +1  118.4153588 +1 -179.9723663 +1     7     6     4
  H     1.07998890 +1  120.5763099 +1 -179.9811783 +1     8     7     6
  H     1.07386421 +1  120.0468388 +1    0.1047306 +1     9     5     2
  O     2.23090083 +1   92.3263094 +1  107.6662529 +1     1     2     3
  O     2.23129317 +1  155.6767452 +1   54.1106525 +1     1     2     3
  C     1.28386398 +1  115.4065168 +1   -0.2698185 +1    15     1    14
  C     1.28403943 +1  115.4202781 +1 -159.6029220 +1    14     1     2
  C     1.38835188 +1  123.0181843 +1 -179.8330312 +1    16    15     1
  C     1.41709779 +1  119.7718144 +1 -179.9235802 +1    18    16    15
  C     1.37408291 +1  121.0126099 +1    0.0263436 +1    19    18    16
  C     1.38828203 +1  123.0153328 +1  179.8194128 +1    17    14     1
  H     1.07394167 +1  120.0782186 +1    0.1562188 +1    18    16    15
  H     1.07992480 +1  118.4031194 +1 -179.9827649 +1    19    18    16
  H     1.07987207 +1  120.5927678 +1 -179.9892696 +1    20    19    18
  H     1.07392121 +1  120.0827369 +1    0.1109863 +1    21    17    14
  O     2.23100650 +1  107.6218511 +1  -87.2618632 +1     1     2     3
  O     2.23161215 +1   91.7629250 +1 -160.6390563 +1     1     2     3
  C     1.28376743 +1  115.4331640 +1  107.9433392 +1    27     1     2
  C     1.28408450 +1  115.4393335 +1  -86.7642239 +1    26     1     2
  C     1.38837634 +1  123.0311106 +1  179.9098975 +1    28    27     1
  C     1.41709732 +1  119.7681842 +1 -179.9111938 +1    30    28    27
  C     1.37412545 +1  121.0115885 +1    0.0083826 +1    31    30    28
  C     1.38823916 +1  123.0254816 +1 -179.8493330 +1    29    26     1
  H     1.07390256 +1  120.0747266 +1    0.1317688 +1    30    28    27
  H     1.07993929 +1  118.4013504 +1  179.9986283 +1    31    30    28
  H     1.07986921 +1  120.5910251 +1  179.9843634 +1    32    31    30
  H     1.07395972 +1  120.0808444 +1    0.1720164 +1    33    29    26