Accuracy

fe_tol_bipyr   3322 Toluene-(2,2'-bipyridine)-iron(0) (Geo)

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    #  Species Formula
  3312 Iron, cationFe
  3313 Iron, 3F(g) 3d(7)4s(1)Fe
  3314 Iron, atomFe
  3315 FeH(+) (Geo)HFe
  3316 FeH (Geo)HFe
  3317 Fe-CH3CH3Fe
  3318 Fe(III)Cp2(+) (FERRIC) (Geo)C10H10Fe
  3319 Fe(III)Cp2(+) (FERRIC)C10H10Fe
  3320 Fe(C5H5)2 D5dC10H10Fe
  3321 Fe(C5H5)2 D5d (Geo)C10H10Fe
  3322 Toluene-(2,2'-bipyridine)-iron(0) (Geo) C17H16N2Fe
  3323 Fe(II)(NH3)6H18N6Fe
  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


REF: L. J. Radonovich, M. W. Eyring, T. J. Groshens, and K. J. Klabunde, J. Am. Chem. Soc., 104 2816 (1982). i
  
 SHIFT=10 SYMMETRY PM7
Toluene-(2,2'-bipyridine)-iron(0)
 <Fe-N> <N-Fe-N> <> <> <> <Fe-C> <N-Fe-C> GR=REGK1982
 
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.90200000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.90200000 +0   81.9000000 +1    0.0000000 +0     1     2     0
  C     1.41499179 +1  116.0035869 +1    0.9632022 +1     2     1     3
  C     2.11200000 +1  122.7960000 +1  125.6763502 +1     1     2     3
  C     1.44190791 +1   72.5502722 +1   63.9291052 +1     5     1     2
  C     1.42115520 +1  119.9705052 +1   51.5995220 +1     6     5     1
  C     1.44271864 +1   72.5451889 +1 -166.4374792 +1     5     1     2
  C     1.42109294 +1  119.9360945 +1  -51.6377264 +1     8     5     1
  C     1.41483874 +1  116.0158366 +1   -0.8979478 +1     3     1     2
  C     1.39233987 +1  126.4722742 +1 -179.2616119 +1     2     1     3
  C     1.36060079 +1  122.8207671 +1 -179.6883912 +1    11     2     1
  C     1.43486993 +1  119.8047118 +1    0.0792945 +1    12    11     2
  C     1.35703811 +1  119.4518818 +1   -0.0554610 +1    13    12    11
  C     1.43297368 +1  120.2829618 +1    1.3993448 +1     7     6     5
  C     1.48802199 +1  131.9393579 +1  -51.3231315 +1     5     1     2
  C     1.39227152 +1  126.4373205 +1  178.8984835 +1     3     1     2
  C     1.43480059 +1  120.1054537 +1 -179.7240993 +1    10     3     1
  C     1.36057229 +1  122.8072961 +1  179.9301475 +1    17     3     1
  C     1.35703021 +1  120.2751837 +1   -0.3794547 +1    18    10     3
  H     1.09351975 +1  114.7972291 +1    0.2404137 +1    11     2     1
  H     1.08403306 +1  121.3608382 +1  179.9807097 +1    12    11     2
  H     1.08578011 +1  118.5213140 +1  179.9035003 +1    13    12    11
  H     1.08777744 +1  122.1112991 +1  179.9140846 +1    14    13    12
  H     1.08929939 +1  119.3956737 +1 -128.1240359 +1     6     5     1
  H     1.09086734 +1  120.2533697 +1 -178.7580841 +1     7     6     5
  H     1.09048362 +1  120.0625863 +1  179.3060372 +1    15     7     6
  H     1.10227361 +1  110.7365489 +1 -179.1039492 +1    16     5     1
  H     1.10114325 +1  112.4300986 +1   61.0264958 +1    16     5     1
  H     1.10125926 +1  112.3959178 +1  -59.2393172 +1    16     5     1
  H     1.08925285 +1  119.3948038 +1  128.0896416 +1     8     5     1
  H     1.09093590 +1  120.2503784 +1  178.7234366 +1     9     8     5
  H     1.09355305 +1  114.7912101 +1   -0.0133865 +1    17     3     1
  H     1.08773406 +1  117.6099805 +1  179.6904920 +1    18    10     3
  H     1.08402213 +1  121.3632645 +1 -179.9546323 +1    19    17     3
  H     1.08582246 +1  122.0175014 +1 -179.9312972 +1    20    18    10
 
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