Back to Features of PM6

Individual Molecules (Home)

3377 Fe(CO)5 (FOJBOV)

(Previous)     (Back)     (Next)
     

  #           Species Formula
  3367 Fe(CO)4H2 (Geo)C4H2O4Fe
  3368 Fe(CO)4(C2H4)C6H4O4Fe
  3369 Fe(CO)4(C2H4) (Geo)C6H4O4Fe
  3370 Fe(II)(Acac)2 (Geo)C10H14O4Fe
  3371 Fe(CO)4(Acetonitrile)C6H3NO4Fe
  3372 Fe(CO)2(NO)2C2N2O4Fe
  3373 Fe(CO)2(NO)2 (Geo)C2N2O4Fe
  3374 FeN3O2C16H11N5O4Fe
  3375 FeN3O2 (Geo)C16H11N5O4Fe
  3376 Fe(CO)5 (FOJBOV) (Geo)C5O5Fe
  3377 Fe(CO)5 (FOJBOV) C5O5Fe
  3378 FeCp(CO)2(NO3) (CNOFEA) (Geo)C7H5NO5Fe
  3379 FeCp(CO)2(NO3) (CNOFEA)C7H5NO5Fe
  3380 Fe(II)(H2O)4(OH)2H10O6Fe
  3381 Fe(II)(H2O)4(OH)2 (Geo)H10O6Fe
  3382 Fe(II)(H2O)5.OHH11O6Fe
  3383 Fe(II)(H2O)5.OH (Geo)H11O6Fe
  3384 Fe(III)(H2O)6 4A(g)H12O6Fe
  3385 Fe(III)(H2O)6 4T(g)H12O6Fe
  3386 Fe(III)(H2O)6 4T(g)(2)H12O6Fe
  3387 Fe(III)(H2O)6H12O6Fe



DHf: -173.3 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.

  

Fe(CO)5 (FOJBOV)
 H=-173.3 HR=PW91D
 Fe         0.00000000 +0    0.0000000 +0    0.0000000 +0                      0.0000
  C         1.71599486 +1    0.0000000 +0    0.0000000 +0    1    0    0       0.0000
  C         1.79931866 +1   90.7571860 +1    0.0000000 +0    1    2    0       0.0000
  C         1.79910711 +1   90.7958778 +1  -89.9790142 +1    1    2    3       0.0000
  C         1.79907418 +1   90.8042783 +1  -90.0180294 +1    1    2    4       0.0000
  C         1.79931705 +1   90.8163615 +1  -89.9913622 +1    1    2    5       0.0000
  O         1.18362066 +1  133.9211306 +1 -179.9796447 +1    2    3    1       0.0000
  O         1.17417674 +1  138.7959779 +1 -179.9985407 +1    3    2    1       0.0000
  O         1.17412045 +1  138.8132929 +1  179.9908445 +1    4    2    1       0.0000
  O         1.17440596 +1  138.8146354 +1  179.8890586 +1    5    2    1       0.0000
  O         1.17442345 +1  138.9180989 +1  179.9332163 +1    6    2    1       0.0000