PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

fe_2isothior   3413 Diisothiocyanato-bisthiazoline iron(II) (Geo)

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    #  Species Formula
  3403 FeCpS(CO)2 (CEYTFE) (Geo)C9H10O2SFe
  3404 FeCpS(CO)2 (CEYTFE)C9H10O2SFe
  3405 Dicarbonyl ethylenediamine bis(phenylthiolato) iron (Geo)C16H18N2O2S2Fe
  3406 bis(beta-dimethylcysteinyl)-iron (LERJIB) (Geo)C10H18N2O4S2Fe
  3407 FeP4S2 (JIYFAY) (Geo)C12H34P4S2Fe
  3408 tris(N-Methylformothiohydroxamato)-iron(iii) (TFORHI10) (Geo)C6H12N3O3S3Fe
  3409 Tris(N,N-dimethylthiocarbamato)-iron(III) (Geo)C9H18N3O3S3Fe
  3410 tris(2-Mercaptopyridine N-oxide)-iron(iii) (PEDKEO) (Geo)C15H12N3O3S3Fe
  3411 FeS4C2 (CIBGAV10) (Geo)C12H14O2S4Fe
  3412 FeS4C2 (CIBGAV10)C12H14O2S4Fe
  3413 Diisothiocyanato-bisthiazoline iron(II) (Geo) C14H16N6S6Fe
  3414 Iron(I) chloride (Geo)ClFe
  3415 Iron(I) chlorideClFe
  3416 Fe(II)(H2O)5.ClH10O5ClFe
  3417 Fe(II)(H2O)5.Cl (Geo)H10O5ClFe
  3418 Aqua-chloro-bis(a-picolinato-N,O)-iron(iii)_(ACPICF) (Geo)C12H10N2O5ClFe
  3419 FeCl2Cl2Fe
  3420 FeCl2 (Geo)Cl2Fe
  3421 Iron(VI) dichloride dioxideO2Cl2Fe
  3422 Dichloro-(N-(2-salicylidene-ethyl)ethanolaminato)-iron(iii)_(WIQMOY) (Geo)C11H15N2O2Cl2Fe
  3423 Dichloro-(N-(2-(2-hydroxyethylamino)ethyl)salicylideneimine)-iron(iii) (WIQMOY) (Geo)C11H15N2O2Cl2Fe


REF: A. Ozarowski, B. R. McGarvey, A. B. Sarkar, and J. E. Drake, Inorg. Chem., 27, 628 (1988).
  
 UHF QUINTET PM7
Diisothiocyanato-bisthiazoline iron(II)
 <Fe-N><><N-Fe-N><><><><><><><Fe-NCS><><><><SCN-Fe-NCS> GR=OMSD88
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.19500000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.95958131 +1   73.9000000 +1    0.0000000 +0     1     2     0
  N     1.90109491 +1   85.8133308 +1   92.8474057 +1     1     2     3
  N     1.96012506 +1  100.4609872 +1  173.6877388 +1     1     2     3
  N     2.07900000 +1   97.7538748 +1 -173.2050770 +1     1     3     2
  N     1.77135088 +1   97.4000000 +1   93.2837281 +1     1     6     3
  C     1.33414658 +1  115.2313494 +1   -1.6298966 +1     2     1     3
  C     2.45324896 +1  146.7790747 +1  173.1948188 +1     2     3     1
  C     1.45567531 +1  127.9053844 +1 -175.0696364 +1     2     1     3
  C     1.35780954 +1  122.3338793 +1   -0.9669812 +1     3     1     2
  C     2.46953566 +1   79.4079785 +1  177.6260440 +1     3    11    10
  C     1.47083801 +1  122.1823083 +1 -171.4084491 +1     3     1     2
  C     1.37411486 +1  115.1266976 +1  102.1775657 +1     4     1     2
  C     2.45765981 +1   79.6649970 +1 -127.8053742 +1     4    14    13
  C     1.46687317 +1  128.9849935 +1  -85.7932979 +1     4     1     2
  C     1.35491388 +1  114.1190645 +1  -84.7345219 +1     5     1     2
  C     2.45403384 +1   80.0182478 +1  174.9539679 +1     5    17    16
  C     1.46045009 +1  129.5196685 +1  101.8448375 +1     5     1     2
  C     1.18105047 +1  121.9345282 +1  119.5918311 +1     6    19     5
  C     1.21077469 +1  130.0944561 +1  171.3182500 +1     7    20     6
  S     1.76310816 +1  114.7994789 +1 -175.8640512 +1     8     2     1
  S     1.74794315 +1  115.1275912 +1 -176.0185898 +1    11     3     1
  S     1.74272031 +1  114.3812782 +1  177.9090786 +1    14     4     1
  S     1.75734535 +1  114.6028551 +1 -179.0894657 +1    17     5     1
  S     1.59123824 +1  118.9668987 +1  146.8294887 +1    20    25    17
  S     1.54076056 +1  134.3322628 +1  179.4740696 +1    21    26    20
  H     1.10241502 +1  123.0607606 +1  107.2539552 +1     9     2     3
  H     1.10186433 +1  125.7918919 +1  -97.2743832 +1     9     2     3
  H     1.11613746 +1  108.5119437 +1  -61.8219191 +1    10     2     1
  H     1.11781222 +1  108.4983866 +1   53.8918409 +1    10     2     1
  H     1.10291177 +1  121.3982297 +1  103.5312276 +1    12     3    11
  H     1.10263520 +1  127.5973804 +1 -101.2439288 +1    12     3    11
  H     1.11765462 +1  108.3620984 +1  -59.7196518 +1    13     3     1
  H     1.11880706 +1  108.5339924 +1   55.6770122 +1    13     3     1
  H     1.10397751 +1  128.0706245 +1  101.6521091 +1    15     4    14
  H     1.10297183 +1  120.7526015 +1 -103.3411131 +1    15     4    14
  H     1.11870378 +1  108.5820180 +1  -57.5871020 +1    16     4     1
  H     1.11763838 +1  108.4700407 +1   58.7570417 +1    16     4     1
  H     1.10176474 +1  124.0665126 +1  104.7275597 +1    18     5    17
  H     1.10392700 +1  125.0137542 +1  -99.8542882 +1    18     5    17
  H     1.11662845 +1  108.7691460 +1  -60.3515104 +1    19     5     1
  H     1.12183376 +1  108.1028960 +1   55.5455893 +1    19     5     1