Accuracy

fe(acac)3 anion   3379 Fe(II)(Acac)3 anion

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    #  Species Formula
  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
  3377 Fe(CO)3C2 (FCPENO)C8H2O6Fe
  3378 Bis(acetylacetonateo) diaqua iron(III) (Geo)C10H18O6Fe
  3379 Fe(II)(Acac)3 anion C15H21O6Fe
  3380 Diaqua-bis(a-pyridinecarboxylato)-iron(ii) (TUBWES) (Geo)C12H12N2O6Fe
  3381 Diaqua-bis(pyrazine-carboxylato)-iron(II) (Geo)C10H10N4O6Fe
  3382 Iron(III) EDTA (Geo)C10H12N2O8Fe
  3383 Iron(III) EDTAC10H12N2O8Fe
  3384 Aqua-(ethylenediaminetriacetatoacetic_acid-N,N',O,O',O'')-iron(iii) (EDTAFE10) (Geo)C10H15N2O9Fe
  3385 Fe(III)(Ox)3C6O12Fe
  3386 Fe(III)(Ox)3 (Geo)C6O12Fe
  3387 H3Fe(III)(Ox)3C6H3O12Fe
  3388 H3Fe(III)(Ox)3 (Geo)C6H3O12Fe
  3389 FeFFFe


ΔHf: -340.2 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 QUINTET CHARGE=-1 UHF PM7
Fe(II)(Acac)3 anion
 H=-340.2 HR=NIST
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.97580763 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.97554755 +1   97.4047981 +1    0.0000000 +0     1     2     0
  O     1.91157404 +1   81.7201031 +1  177.4758398 +1     1     3     2
  O     1.84739482 +1   87.3978132 +1  -85.3430875 +1     1     2     3
  O     1.91172134 +1   81.7307805 +1  -97.2610273 +1     1     2     5
  O     1.84731731 +1   85.4625817 +1  -90.8895087 +1     1     2     6
  C     1.26158036 +1  120.5031458 +1   -0.3961422 +1     2     1     3
  C     1.50764659 +1  112.8594443 +1 -179.8949108 +1     8     2     1
  C     1.39801237 +1  127.5807574 +1 -179.8005552 +1     8     2     9
  C     1.26158746 +1  120.4926594 +1    0.3357445 +1     3     1     2
  C     1.50769100 +1  112.8426458 +1  179.6361406 +1    11     3     1
  C     1.31751750 +1  116.0174319 +1 -136.6785237 +1     4     1     3
  C     1.49437755 +1  112.9640496 +1 -152.1849823 +1    13     4     1
  C     1.38619411 +1  123.0862944 +1 -177.5561756 +1    13     4    14
  C     1.33727572 +1  114.7513084 +1 -125.4991303 +1     5     1     2
  C     1.48749343 +1  112.6528260 +1  140.3825863 +1    16     5     1
  C     1.31722515 +1  116.0440201 +1 -136.0288967 +1     6     1     2
  C     1.49454718 +1  112.9312083 +1 -152.4324236 +1    18     6     1
  C     1.38612328 +1  123.1460400 +1 -177.4969151 +1    18     6    19
  C     1.33717767 +1  114.8572302 +1  136.4540823 +1     7     1     2
  C     1.48747958 +1  112.6339266 +1  140.9051151 +1    21     7     1
  H     1.10204922 +1  110.5974968 +1   -1.3779259 +1     9     8     2
  H     1.09477357 +1  111.0459219 +1 -119.8312546 +1     9     8    23
  H     1.09550308 +1  110.7437774 +1 -120.7904193 +1     9     8    24
  H     1.08344873 +1  116.7919308 +1  179.9974220 +1    10     8     2
  H     1.10205359 +1  110.5961562 +1    0.4646723 +1    12    11     3
  H     1.09501523 +1  110.9144521 +1 -119.6656423 +1    12    11    27
  H     1.09523607 +1  110.8734962 +1 -120.7893233 +1    12    11    28
  H     1.10113668 +1  109.9011695 +1   -2.9252735 +1    14    13     4
  H     1.09362730 +1  111.5681643 +1 -119.9469547 +1    14    13    30
  H     1.09610955 +1  110.6954983 +1 -121.3984019 +1    14    13    31
  H     1.08334972 +1  118.5856128 +1 -178.7767034 +1    15    13     4
  H     1.10089843 +1  110.1808161 +1    7.3496976 +1    17    16     5
  H     1.09845074 +1  110.4311447 +1 -118.4108873 +1    17    16    34
  H     1.09398095 +1  111.7686949 +1 -121.1932439 +1    17    16    35
  H     1.10114849 +1  109.9055034 +1   -3.1589306 +1    19    18     6
  H     1.09357987 +1  111.5669934 +1 -119.9719581 +1    19    18    37
  H     1.09615186 +1  110.6797326 +1 -121.3905200 +1    19    18    38
  H     1.08342013 +1  118.5577353 +1 -178.8516110 +1    20    18     6
  H     1.10094445 +1  110.1698416 +1    6.3397535 +1    22    21     7
  H     1.09831541 +1  110.4791964 +1 -118.4620776 +1    22    21    41
  H     1.09408409 +1  111.7402792 +1 -121.2048919 +1    22    21    42