Accuracy

in(iii)(pc)3(3-)   5426 In(III)(pc)3(3-)

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    #  Species Formula
  5416 In(III)(NH3)6H18N6In
  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


ΔHf: -153.1 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=-3 SHIFT=80 PULAY PM7
In(III)(pc)3(3-)
 H=-153.1 HR=PW91D
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.67252157 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.28400155 +1   62.2822600 +1    0.0000000 +0     2     1     0
  C     1.28371212 +1   62.2962422 +1   -0.0243671 +1     1     2     3
  C     1.38828940 +1  123.0508168 +1  179.9074213 +1     3     2     1
  C     1.41718377 +1  119.7497805 +1 -179.9805140 +1     5     3     2
  C     1.37406200 +1  121.0129409 +1    0.0125643 +1     6     5     3
  C     1.38834163 +1  123.0630374 +1  179.9362861 +1     4     1     2
  H     1.07386539 +1  120.0783417 +1 -179.9486477 +1     5     3     6
  H     1.07998148 +1  118.4115405 +1 -179.9941931 +1     6     5     7
  H     1.07992215 +1  120.5661593 +1 -179.9704420 +1     7     6     5
  H     1.07395121 +1  120.0754947 +1    0.0905269 +1     8     4     1
  O     3.59481780 +1   59.6885797 +1  137.0483656 +1     2     1     3
  O     2.67510388 +1   59.3120014 +1  136.4288578 +1    13     2     1
  C     1.28364935 +1   62.2368849 +1  136.7842428 +1    14    13     2
  C     1.28438766 +1  108.5054345 +1   39.6388979 +1    13     2    14
  C     1.38851016 +1  123.0420493 +1  179.9707845 +1    15    14    13
  C     1.41704587 +1  119.7951156 +1 -179.9416190 +1    17    15    14
  C     1.37415527 +1  121.0143809 +1    0.0520556 +1    18    17    15
  C     1.38823478 +1  122.9845647 +1  141.7010852 +1    16    13     2
  H     1.07390167 +1  120.0270439 +1 -179.9025338 +1    17    15    18
  H     1.08001692 +1  118.4144637 +1  179.9355206 +1    18    17    19
  H     1.07987904 +1  120.5829095 +1  179.9434947 +1    19    18    17
  H     1.07397274 +1  120.0823160 +1    0.0953382 +1    20    16    13
 In     2.23334770 +1   53.1019972 +1  179.8092995 +1    14    13    15
  O     2.23192532 +1   91.2040894 +1 -159.7462440 +1    25    14    13
  O     2.23184531 +1  108.1787786 +1   73.1053085 +1    25    14    26
  C     1.28372876 +1  115.4852890 +1  -86.0308445 +1    27    25    14
  C     1.28378334 +1  115.4744883 +1  108.9198221 +1    26    25    14
  C     1.38834823 +1  123.0609406 +1 -179.7825199 +1    28    27    25
  C     1.41716696 +1  119.7672730 +1  179.8982907 +1    30    28    27
  C     1.37413111 +1  121.0238796 +1    0.0304787 +1    31    30    28
  C     1.38821843 +1  123.0444368 +1  179.6690168 +1    29    26    25
  H     1.07387522 +1  120.0646211 +1 -179.8592963 +1    30    28    31
  H     1.07995868 +1  118.3993001 +1  179.9985098 +1    31    30    32
  H     1.07988342 +1  120.5825537 +1 -179.9894903 +1    32    31    30
  H     1.07390881 +1  120.0948979 +1    0.0509311 +1    33    29    26