Accuracy

indium(iii)(edta)(-)   5431 Indium(III)(EDTA)

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    #  Species Formula
  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
  5438 Indium trifluorideF3In
  5439 Indium trifluoride (Geo)F3In
  5440 In(III)F6(3-) (LORCIE) (Geo)F6In
  5441 In(III)F6(3-) (LORCIE)F6In


ΔHf: -421.8 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 PM7
Indium(III)(EDTA)
 H=-421.8 HR=PW91D
 In     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.37407259 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.37483682 +1   75.5963564 +1    0.0000000 +0     1     2     0
  O     2.14225191 +1   75.2306097 +1  165.5012456 +1     1     2     3
  O     2.18446442 +1   83.8339989 +1  -91.0226696 +1     1     2     4
  O     2.18505735 +1   73.4709533 +1 -162.2742102 +1     1     2     5
  C     1.48683515 +1  103.9009769 +1 -134.7422735 +1     3     1     2
  C     1.49509736 +1  109.7577467 +1  119.9685220 +1     3     1     7
  C     1.49511852 +1  109.7510729 +1  -14.8011800 +1     2     1     3
  C     1.56168245 +1  109.2100944 +1  -39.5075833 +1     7     3     1
  O     1.21588854 +1  117.6594840 +1 -149.4055978 +1    10     7     3
  C     1.27485196 +1  121.4629915 +1  -79.4102186 +1     5     1     2
  O     1.21902439 +1  124.9915426 +1  165.2106437 +1    12     5     1
  H     1.10794256 +1  112.0589019 +1  163.5653162 +1     8     3     1
  H     1.10790784 +1  112.0777765 +1  163.6070525 +1     9     2     1
  C     1.28529511 +1  118.2750211 +1  -16.6862080 +1     4     1     2
  O     1.21580514 +1  123.9302095 +1  178.6273270 +1    16     4     1
  C     1.27491077 +1  121.4439268 +1   -2.4112977 +1     6     1     2
  O     1.21903924 +1  125.0360264 +1  164.7630519 +1    18     6     1
  H     1.11609131 +1  109.3857529 +1  117.9052978 +1     8     3    14
  H     1.11611239 +1  109.3696667 +1  117.8954291 +1     9     2    15
  C     1.48675507 +1  109.4056289 +1  121.9962746 +1     2     1     9
  C     1.48682971 +1  109.3885585 +1  121.9566631 +1     3     1     8
  C     1.48697380 +1  103.8690097 +1  118.0730379 +1     2     1    22
  O     1.28550821 +1  118.4633986 +1 -179.5003525 +1    10     7    11
  H     1.11293198 +1  111.0370586 +1   86.2050301 +1    22     2     1
  H     1.10403783 +1  113.4216969 +1  120.0153217 +1    22     2    26
  H     1.10398938 +1  113.4085510 +1 -153.6428876 +1    23     3     1
  H     1.11297345 +1  111.0527244 +1 -120.0893806 +1    23     3    28
  H     1.11570520 +1  110.8135933 +1   77.3236206 +1    24     2     1
  H     1.10387965 +1  113.3115527 +1  120.7363713 +1    24     2    30
  H     1.11598906 +1  110.7947846 +1  116.7703720 +1     7     3    10
  H     1.10380725 +1  113.3737835 +1  120.8276163 +1     7     3    32