Accuracy

FeCpS(CO)2 (CEYTFE)   3403 FeCpS(CO)2 (CEYTFE)

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    #  Species Formula
  3393 Fe(II)(H2O)5.F (Geo)H10O5FFe
  3394 FeF2F2Fe
  3395 FeF2 (Geo)F2Fe
  3396 Iron(VI) difluoride dioxideO2F2Fe
  3397 FeF3F3Fe
  3398 Fe(III)F6F6Fe
  3399 Fe(III)F6 d5 (Geo)F6Fe
  3400 Fe(CO)4(PEt3)C10H15O4PFe
  3401 FeSSFe
  3402 FeCpS(CO)2 (CEYTFE) (Geo)C9H10O2SFe
  3403 FeCpS(CO)2 (CEYTFE) C9H10O2SFe
  3404 Dicarbonyl ethylenediamine bis(phenylthiolato) iron (Geo)C16H18N2O2S2Fe
  3405 bis(beta-dimethylcysteinyl)-iron (LERJIB) (Geo)C10H18N2O4S2Fe
  3406 FeP4S2 (JIYFAY) (Geo)C12H34P4S2Fe
  3407 tris(N-Methylformothiohydroxamato)-iron(iii) (TFORHI10) (Geo)C6H12N3O3S3Fe
  3408 Tris(N,N-dimethylthiocarbamato)-iron(III) (Geo)C9H18N3O3S3Fe
  3409 tris(2-Mercaptopyridine N-oxide)-iron(iii) (PEDKEO) (Geo)C15H12N3O3S3Fe
  3410 FeS4C2 (CIBGAV10) (Geo)C12H14O2S4Fe
  3411 FeS4C2 (CIBGAV10)C12H14O2S4Fe
  3412 Diisothiocyanato-bisthiazoline iron(II) (Geo)C14H16N6S6Fe
  3413 Iron(I) chloride (Geo)ClFe


ΔHf: -59.3 kcal/mol,     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.
  
 PM7
FeCpS(CO)2 (CEYTFE)
 H=-59.3 HR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.32628323 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.77152343 +1   89.0391428 +1    0.0000000 +0     1     2     0
  O     1.15367731 +1  128.2388814 +1  179.4754356 +1     3     2     1
  C     1.84193749 +1  111.2976873 +1  -19.7410961 +1     2     1     3
  C     1.51629943 +1  113.6887005 +1  -62.9905767 +1     5     2     1
  C     2.17927297 +1  145.6067262 +1 -102.9003125 +1     1     2     3
  C     1.46201963 +1   70.7225019 +1    0.9140591 +1     7     1     2
  C     1.42983933 +1  107.9125221 +1  -65.5775252 +1     8     7     1
  C     1.78137744 +1   85.4930309 +1 -167.3358718 +1     1     2     7
  C     1.42728646 +1   70.9395827 +1 -117.6359917 +1     7     1     8
  C     1.43129110 +1  108.1972042 +1    6.7839289 +1     9     8     7
  O     1.15186377 +1  126.3436328 +1 -179.5115957 +1    10     2     1
  H     1.10442815 +1  109.6564783 +1  125.6336522 +1     5     2     6
  H     1.11008017 +1  104.4910695 +1  113.7479398 +1     5     2    14
  H     1.10039192 +1  112.3509177 +1  -49.6115024 +1     6     5     2
  H     1.09524511 +1  113.3167411 +1  122.7359811 +1     6     5    16
  H     1.10122051 +1  110.5049826 +1  119.0119082 +1     6     5    17
  H     1.07649609 +1  129.7211243 +1 -122.3767164 +1     7     1    11
  H     1.07537719 +1  125.1027699 +1 -169.0966674 +1     8     7     9
  H     1.08289723 +1  125.8725990 +1  178.7952450 +1     9     8    12
  H     1.07608125 +1  126.8735996 +1 -126.2559658 +1    11     7     1
  H     1.07574375 +1  125.9165427 +1 -175.7697704 +1    12     9     8