Accuracy

ferrous tris(ortho phenantholine)r   3335 Ferrous tris(ortho phenantholine) (Geo)

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    #  Species Formula
  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
  3345 FeO2 3B1O2Fe


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)
 <Fe-N> GR=PW91D
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.34984000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.97668829 +1    1.2294257 +1    0.0963991 +1     0     0     0
  C     1.29695379 +1    2.4525439 +1    0.1991596 +1     0     0     0
  C    -0.11557616 +1    2.4115250 +1    0.2130884 +1     0     0     0
  C    -0.74980416 +1    1.1903090 +1    0.1108065 +1     0     0     0
  C     3.41677827 +1    1.2005000 +1    0.0707156 +1     0     0     0
  N     3.98814990 +1   -0.0560968 +1   -0.0183308 +1     0     0     0
  C     5.32904175 +1   -0.1226512 +1   -0.0554064 +1     0     0     0
  C     6.13650255 +1    1.0366148 +1   -0.0085325 +1     0     0     0
  C     5.56191889 +1    2.2872748 +1    0.0846090 +1     0     0     0
  C     4.15255303 +1    2.3927682 +1    0.1314202 +1     0     0     0
  H    -0.49908883 +1   -0.9757375 +1   -0.0855422 +1     0     0     0
  C     2.07294377 +1    3.6602329 +1    0.2739962 +1     0     0     0
  H    -0.68815291 +1    3.3422415 +1    0.3019578 +1     0     0     0
  H    -1.84452455 +1    1.1244545 +1    0.1141790 +1     0     0     0
  H     5.78461216 +1   -1.1209519 +1   -0.1236613 +1     0     0     0
  H     7.22607277 +1    0.9207259 +1   -0.0475038 +1     0     0     0
  H     6.17795318 +1    3.1934403 +1    0.1218220 +1     0     0     0
  C     3.43303784 +1    3.6325279 +1    0.2374047 +1     0     0     0
  C     4.53990623 +1   -3.7619753 +1    0.6439784 +1     0     0     0
  N     3.98018323 +1   -2.9850455 +1   -0.2972464 +1     0     0     0
  C     4.34628596 +1   -3.2147614 +1   -1.6117750 +1     0     0     0
  C     5.26185373 +1   -4.2001233 +1   -2.0085562 +1     0     0     0
  C     5.82854820 +1   -5.0041765 +1   -0.9923927 +1     0     0     0
  C     5.46593496 +1   -4.7795010 +1    0.3192896 +1     0     0     0
  C     3.72721055 +1   -2.3602284 +1   -2.5917070 +1     0     0     0
  N     2.82390349 +1   -1.4361032 +1   -2.0969556 +1     0     0     0
  C     2.23144522 +1   -0.6178810 +1   -2.9815700 +1     0     0     0
  C     2.51143883 +1   -0.6846713 +1   -4.3655334 +1     0     0     0
  C     3.40882143 +1   -1.6110142 +1   -4.8546422 +1     0     0     0
  C     4.04619655 +1   -2.4927102 +1   -3.9508980 +1     0     0     0
  H     4.25163307 +1   -3.5778784 +1    1.6890114 +1     0     0     0
  C     5.56502468 +1   -4.3237594 +1   -3.4078877 +1     0     0     0
  H     6.54554569 +1   -5.7906110 +1   -1.2563511 +1     0     0     0
  H     5.88895953 +1   -5.3842037 +1    1.1302096 +1     0     0     0
  H     1.51082814 +1    0.1146032 +1   -2.5901614 +1     0     0     0
  H     2.00108831 +1    0.0132736 +1   -5.0396471 +1     0     0     0
  H     3.63304671 +1   -1.6729811 +1   -5.9260773 +1     0     0     0
  C     4.98864474 +1   -3.5079295 +1   -4.3328397 +1     0     0     0
  C     3.04448419 +1   -1.0317841 +1    2.8571595 +1     0     0     0
  N     2.43830344 +1   -1.7063854 +1    1.8670554 +1     0     0     0
  C     1.51094317 +1   -2.6676250 +1    2.2286012 +1     0     0     0
  C     1.18566897 +1   -2.9821890 +1    3.5559396 +1     0     0     0
  C     1.83983424 +1   -2.2497229 +1    4.5736887 +1     0     0     0
  C     2.75786079 +1   -1.2837931 +1    4.2182835 +1     0     0     0
  C     0.87190645 +1   -3.3596733 +1    1.1395430 +1     0     0     0
  N     1.24041123 +1   -2.9510002 +1   -0.1299620 +1     0     0     0
  C     0.66549102 +1   -3.5759120 +1   -1.1701629 +1     0     0     0
  C    -0.27549614 +1   -4.6153599 +1   -0.9905039 +1     0     0     0
  C    -0.64100555 +1   -5.0182633 +1    0.2770057 +1     0     0     0
  C    -0.06205542 +1   -4.3742673 +1    1.3952206 +1     0     0     0
  H     3.78173132 +1   -0.2674036 +1    2.5712721 +1     0     0     0
  C     0.22072408 +1   -4.0204672 +1    3.7930371 +1     0     0     0
  H     1.61156698 +1   -2.4562066 +1    5.6259908 +1     0     0     0
  H     3.28007969 +1   -0.6967895 +1    4.9830567 +1     0     0     0
  H     0.95405058 +1   -3.2490313 +1   -2.1796297 +1     0     0     0
  H    -0.70675364 +1   -5.0934727 +1   -1.8778746 +1     0     0     0
  H    -1.36864317 +1   -5.8240181 +1    0.4287446 +1     0     0     0
  C    -0.36976627 +1   -4.6873830 +1    2.7636103 +1     0     0     0
 Fe     2.63456904 +1   -1.5212133 +1   -0.1114200 +1     0     0     0
  H     1.53095764 +1    4.6108491 +1    0.3588801 +1     0     0     0
  H     4.01708793 +1    4.5601963 +1    0.2884574 +1     0     0     0
  H     6.28059478 +1   -5.0992807 +1   -3.7092073 +1     0     0     0
  H     5.22964485 +1   -3.6065206 +1   -5.3990680 +1     0     0     0
  H    -0.02535032 +1   -4.2614973 +1    4.8349484 +1     0     0     0
  H    -1.10125907 +1   -5.4829436 +1    2.9539081 +1     0     0     0