Accuracy

ferrous tris(ortho phenantholine)   3334 Ferrous tris(ortho phenantholine)

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    #  Species Formula
  3324 Fe(II)(NH3)6 (Geo)H18N6Fe
  3325 Fe(III)(CN)6(3-) (JIHPAR) (Geo)C6N6Fe
  3326 Fe(III)(CN)6(3-)C6N6Fe
  3327 [Fe(II)(CN)6](4-) 1T1(g)C6N6Fe
  3328 [Fe(II)(CN)6](4-) 1T2(g)C6N6Fe
  3329 [Fe(II)(CN)6](4-)C6N6Fe
  3330 [Fe(II)(CN)6](4-) (Geo)C6N6Fe
  3331 Fe(II)(en)3C6H24N6Fe
  3332 Fe(II)(en)3 (Geo)C6H24N6Fe
  3333 cis-Dicyanotetra(methylisocyanide) iron(ii) (CNMCFE) (Geo)C10H12N6Fe
  3334 Ferrous tris(ortho phenantholine) C36H24N6Fe
  3335 Ferrous tris(ortho phenantholine) (Geo)C36H24N6Fe
  3336 FeO(+)OFe
  3337 FeOOFe
  3338 FeO (Geo)OFe
  3339 FeOHHOFe
  3340 FeOH (Geo)HOFe
  3341 FeC9 (BUDFEC01) (Geo)C9H12OFe
  3342 FeC9 (BUDFEC01)C9H12OFe
  3343 FeCO(1,3-C4H6)2C9H12OFe
  3344 FeCO(1,3-C4H6)2 (Geo)C9H12OFe


ΔHf: 451.2 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=2 PULAY PM7
Ferrous tris(ortho phenantholine)
 H=451.2 HR=PW91D
  C     0.00137387 +1  -0.10184966 +1   0.03832467 +1
  N     1.34159617 +1  -0.04007107 +1  -0.01478126 +1
  C     1.92741019 +1   1.20600209 +1   0.12249368 +1
  C     1.20552460 +1   2.39439026 +1   0.30406652 +1
  C    -0.20384523 +1   2.29206139 +1   0.36430294 +1
  C    -0.79253943 +1   1.05192730 +1   0.23006037 +1
  C     3.36584776 +1   1.23041844 +1   0.06034108 +1
  N     3.97988806 +1  -0.00028010 +1  -0.09149403 +1
  C     5.32048256 +1  -0.01628704 +1  -0.16424632 +1
  C     6.08678821 +1   1.16954071 +1  -0.09181480 +1
  C     5.47024620 +1   2.39325903 +1   0.06630037 +1
  C     4.05951122 +1   2.44571343 +1   0.15312847 +1
  H    -0.46454686 +1  -1.09150554 +1  -0.07452648 +1
  C     1.93879829 +1   3.62592810 +1   0.40941501 +1
  H    -0.80921844 +1   3.19325501 +1   0.51499835 +1
  H    -1.88278029 +1   0.93949208 +1   0.26924017 +1
  H     5.80854148 +1  -0.99457586 +1  -0.28240244 +1
  H     7.17863154 +1   1.09636392 +1  -0.16366655 +1
  H     6.05471535 +1   3.31901516 +1   0.12543582 +1
  C     3.29779612 +1   3.65123771 +1   0.33142992 +1
  C     4.62873995 +1  -3.74682057 +1   0.40543279 +1
  N     4.05965790 +1  -2.92341573 +1  -0.48949930 +1
  C     4.43345193 +1  -3.06763117 +1  -1.81398197 +1
  C     5.37558483 +1  -4.00366585 +1  -2.26423091 +1
  C     5.94940768 +1  -4.86093416 +1  -1.29661881 +1
  C     5.57131798 +1  -4.72863962 +1   0.02323801 +1
  C     3.78732768 +1  -2.17964607 +1  -2.74535944 +1
  N     2.84697358 +1  -1.32170981 +1  -2.20287050 +1
  C     2.22820524 +1  -0.47497581 +1  -3.04142009 +1
  C     2.51991990 +1  -0.44650588 +1  -4.42437819 +1
  C     3.45311550 +1  -1.30847563 +1  -4.96152159 +1
  C     4.11694492 +1  -2.21977559 +1  -4.10777985 +1
  H     4.33447152 +1  -3.63112638 +1   1.45858420 +1
  C     5.69238034 +1  -4.03002323 +1  -3.66569906 +1
  H     6.68128792 +1  -5.61707642 +1  -1.60385396 +1
  H     5.99341129 +1  -5.38155218 +1   0.79639401 +1
  H     1.47745336 +1   0.20382397 +1  -2.61160058 +1
  H     1.99051068 +1   0.27347787 +1  -5.05939815 +1
  H     3.68506370 +1  -1.29828067 +1  -6.03291521 +1
  C     5.09612742 +1  -3.17703478 +1  -4.54332417 +1
  C     3.10784463 +1  -1.12231640 +1   2.75783008 +1
  N     2.51459651 +1  -1.78063935 +1   1.74916969 +1
  C     1.62052930 +1  -2.78259799 +1   2.08282976 +1
  C     1.31848002 +1  -3.15576811 +1   3.40040336 +1
  C     1.96049734 +1  -2.44145235 +1   4.43876974 +1
  C     2.84207915 +1  -1.43245720 +1   4.11124429 +1
  C     0.98711894 +1  -3.44852056 +1   0.97439335 +1
  N     1.32835360 +1  -2.97913662 +1  -0.28192058 +1
  C     0.75353000 +1  -3.57336718 +1  -1.33978420 +1
  C    -0.16180113 +1  -4.64041623 +1  -1.19104010 +1
  C    -0.50021554 +1  -5.10392822 +1   0.06316539 +1
  C     0.08017285 +1  -4.49403527 +1   1.19985718 +1
  H     3.81674476 +1  -0.32407755 +1   2.49389876 +1
  C     0.38419626 +1  -4.22794138 +1   3.60655858 +1
  H     1.75185045 +1  -2.69509819 +1   5.48471653 +1
  H     3.35169974 +1  -0.85556991 +1   4.89219550 +1
  H     1.02062740 +1  -3.19743906 +1  -2.33811974 +1
  H    -0.59520155 +1  -5.09055183 +1  -2.09195772 +1
  H    -1.20753112 +1  -5.93185534 +1   0.19062954 +1
  C    -0.20292810 +1  -4.86803192 +1   2.55819474 +1
 Fe     2.67717859 +1  -1.50823135 +1  -0.22201184 +1
  H     1.36647645 +1   4.55128139 +1   0.55228029 +1
  H     3.84688707 +1   4.59858233 +1   0.40423886 +1
  H     6.43538933 +1  -4.76135398 +1  -4.00821576 +1
  H     5.34797858 +1  -3.20070639 +1  -5.61114613 +1
  H     0.15737178 +1  -4.51606461 +1   4.64081358 +1
  H    -0.91340663 +1  -5.68735401 +1   2.72517740 +1