Accuracy

FeN3O2r   3366 FeN3O2 (Geo)

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    #  Species Formula
  3356 Fe(CO)4(2-)C4O4Fe
  3357 Fe(CO)4H2C4H2O4Fe
  3358 Fe(CO)4H2 (Geo)C4H2O4Fe
  3359 Fe(CO)4(C2H4)C6H4O4Fe
  3360 Fe(CO)4(C2H4) (Geo)C6H4O4Fe
  3361 Fe(CO)4(Acetonitrile)C6H3NO4Fe
  3362 Fe(CO)2(NO)2C2N2O4Fe
  3363 Fe(CO)2(NO)2 (Geo)C2N2O4Fe
  3364 bis(Pyridine)-tetra-aqua-iron(ii) (NEJBOT01) (Geo)C10H18N2O4Fe
  3365 FeN3O2C16H11N5O4Fe
  3366 FeN3O2 (Geo) C16H11N5O4Fe
  3367 Fe(CO)5 (FOJBOV) (Geo)C5O5Fe
  3368 Fe(CO)5 (FOJBOV)C5O5Fe
  3369 FeCp(CO)2(NO3) (CNOFEA) (Geo)C7H5NO5Fe
  3370 FeCp(CO)2(NO3) (CNOFEA)C7H5NO5Fe
  3371 Fe(II)(H2O)4(OH)2 (Geo)H10O6Fe
  3372 Fe(II)(H2O)5.OH (Geo)H11O6Fe
  3373 Fe(III)(H2O)6 (Geo)H12O6Fe
  3374 Fe(III)(Water)6 2TgH12O6Fe
  3375 Fe(II)(H2O)6, 2+ion (Geo)H12O6Fe
  3376 Fe(CO)3C2 (FCPENO) (Geo)C8H2O6Fe


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.
  
 UHF PM7
FeN3O2
 <Fe-O> <Fe-O><O-Fe-O> <Fe-N><><> <><><> <Fe-N> GR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.11552900 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.91897900 +1   81.3975280 +1    0.0000000 +0     1     2     0
  N     1.88480200 +1  179.9921472 +1 -100.0125626 +1     1     2     3
  N     1.86271306 +1   97.0658023 +1 -141.4218988 +1     1     2     3
  N     2.43107300 +1   98.1928765 +1  -11.7152480 +1     4     1     2
  N     0.24647617 +1    0.4390107 +1   -1.8941339 +1     0     0     0
  N    -1.92925486 +1    1.4622943 +1   -1.8904214 +1     0     0     0
  C     2.05942012 +1    0.6153822 +1    1.0948698 +1     0     0     0
  C    -3.57645505 +1    1.0369919 +1    1.2681380 +1     0     0     0
  C    -2.59855953 +1   -0.0201045 +1    1.2608130 +1     0     0     0
  C    -1.20052406 +1   -1.6629880 +1    2.1666677 +1     0     0     0
  C    -0.92348085 +1   -2.7223269 +1    3.1244965 +1     0     0     0
  C     0.11088724 +1   -3.5814263 +1    2.9225336 +1     0     0     0
  C     0.92441201 +1   -3.4736411 +1    1.7442991 +1     0     0     0
  C     0.71648333 +1   -2.4386810 +1    0.8978940 +1     0     0     0
  C    -3.43576423 +1    1.7723099 +1    0.1073221 +1     0     0     0
  C    -2.39611883 +1    1.1401293 +1   -0.7057791 +1     0     0     0
  C    -0.90777619 +1    0.8185706 +1   -2.5449793 +1     0     0     0
  C    -1.03436052 +1    0.5634145 +1   -3.9349758 +1     0     0     0
  C     0.03406025 +1    0.0475954 +1   -4.6292762 +1     0     0     0
  C     1.26436373 +1   -0.1736180 +1   -3.9788852 +1     0     0     0
  C     1.34912168 +1    0.0361642 +1   -2.6142953 +1     0     0     0
  O     1.09262077 +1    2.6840927 +1    2.0503689 +1     0     0     0
  O     2.67223518 +1    0.1468744 +1    2.1571609 +1     0     0     0
  C     1.15131160 +1    1.9416160 +1    1.1280604 +1     0     0     0
  H    -1.58439810 +1   -2.8094960 +1    3.9890121 +1     0     0     0
  H     1.68144556 +1   -4.2180993 +1    1.5328600 +1     0     0     0
  H     1.23935622 +1   -2.3243350 +1   -0.0675792 +1     0     0     0
  H    -2.01260031 +1    0.7449068 +1   -4.3748041 +1     0     0     0
  H     2.12180991 +1   -0.5347583 +1   -4.5458394 +1     0     0     0
  H     2.30685191 +1   -0.1197796 +1   -2.0766168 +1     0     0     0
  H    -4.27512793 +1    1.2044037 +1    2.0702865 +1     0     0     0
  H    -3.93645170 +1    2.6737786 +1   -0.1828933 +1     0     0     0
  H     3.18299048 +1   -0.7086641 +1    1.9775645 +1     0     0     0
  H     0.34934969 +1   -4.3813082 +1    3.6219077 +1     0     0     0
  H    -0.07990147 +1   -0.2047353 +1   -5.6839438 +1     0     0     0