Accuracy

in(iii)n2o6 (bpacin)   5429 In(III)N2O6 (BPACIN)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  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
  5438 Indium trifluorideF3In
  5439 Indium trifluoride (Geo)F3In


ΔHf: -285.0 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)N2O6 (BPACIN)
 H=-285.0 HR=PW91D
 In     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.33293972 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.37687100 +1   70.0175649 +1    0.0000000 +0     1     2     0
  O     2.29777183 +1  119.0994159 +1   55.6742263 +1     1     2     3
  O     2.15812831 +1   64.1015331 +1   40.1858383 +1     4     1     2
  O     2.27527045 +1  135.0937694 +1  123.0566154 +1     1     2     4
  O     2.15424319 +1   63.7763388 +1    1.7621826 +1     6     1     2
  C     2.72883926 +1   98.0714521 +1  108.1393175 +1     1     2     6
  C     1.49027736 +1  178.9076710 +1  116.5581358 +1     8     1     2
  C     1.27189444 +1   95.5180118 +1    1.7948596 +1     4     1     5
  C     1.49075147 +1  120.9104618 +1  178.3779429 +1    10     4     1
  C     1.26944550 +1   95.5621316 +1   -0.1141171 +1     6     1     7
  C     1.48897648 +1  121.4484872 +1 -179.4956417 +1    12     6     1
  C     1.34424177 +1  122.1587475 +1 -179.9292400 +1     2     1     3
  C     1.40548596 +1  122.0974112 +1 -179.9142639 +1    14     2     1
  C     1.38676828 +1  119.0108235 +1    0.0023057 +1    15    14     2
  C     1.39632076 +1  119.0966454 +1   -0.0536162 +1    16    15    14
  C     1.36347650 +1  118.7916298 +1 -179.9901913 +1     2     1    14
  C     1.35819100 +1  118.0831073 +1    0.0506832 +1     3     1     2
  C     1.39890366 +1  121.2225485 +1  179.7574049 +1    19     3     1
  C     1.39669529 +1  118.8742599 +1   -0.0286772 +1    20    19     3
  C     1.38862277 +1  119.5661892 +1   -0.0138428 +1    21    20    19
  C     1.34361647 +1  121.9642284 +1  179.6854165 +1     3     1    19
  H     1.09834990 +1  111.4734746 +1   31.0421349 +1     9     8    23
  H     1.09876719 +1  111.1691036 +1 -121.6299797 +1     9     8    24
  H     1.10076528 +1  110.1957540 +1 -119.0325982 +1     9     8    25
  H     1.09868330 +1  110.5226875 +1   80.9749670 +1    11    10     4
  H     1.09917977 +1  111.2359923 +1  119.7616346 +1    11    10    27
  H     1.09982289 +1  110.9926382 +1  120.9672890 +1    11    10    28
  H     1.10050959 +1  110.3845332 +1   74.4016146 +1    13    12     6
  H     1.09872267 +1  111.5563724 +1  120.0864119 +1    13    12    30
  H     1.10004538 +1  111.0185044 +1  121.1585186 +1    13    12    31
  H     1.10894569 +1  117.3828331 +1  179.9962569 +1    14     2    15
  H     1.08718285 +1  119.6165612 +1  179.9983605 +1    15    14    16
  H     1.08965330 +1  120.8347603 +1 -179.9681716 +1    16    15    17
  H     1.08671861 +1  119.8022791 +1 -179.9534877 +1    17    16    15
  H     1.08632962 +1  121.1787853 +1 -179.9744722 +1    20    19    21
  H     1.09002849 +1  119.8813778 +1 -179.9835986 +1    21    20    22
  H     1.08672639 +1  121.3041976 +1 -179.9704473 +1    22    21    20
  H     1.10881737 +1  116.3104147 +1    0.2302750 +1    23     3     1
  O     1.26996800 +1   57.4474100 +1 -133.4082771 +1     8     1     7
  O     1.26424874 +1   59.2695236 +1 -178.5890508 +1     8     1    41