Individual Molecules (Home)

3373 Fe(CO)2(NO)2 (Geo)

# Species Formula

3363 Fe(CO)3(C4H6) C7H6O3Fe

3364 Fe(CO)4(2-) (FUZHUD) (Geo) C4O4Fe

3365 Fe(CO)4(2-) C4O4Fe

3366 Fe(CO)4H2 C4H2O4Fe

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)2 C2N2O4Fe

3373 Fe(CO)2(NO)2 (Geo) C2N2O4Fe

3374 FeN3O2 C16H11N5O4Fe

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)2 H10O6Fe

3381 Fe(II)(H2O)4(OH)2 (Geo) H10O6Fe

3382 Fe(II)(H2O)5.OH H11O6Fe

3383 Fe(II)(H2O)5.OH (Geo) H11O6Fe

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
Fe(CO)2(NO)2
 <Fe-C> <><C-Fe-C> <Fe-N><><> <><N-Fe-N> GR=PW91D
  C         0.00000000 +0    0.0000000 +0    0.0000000 +0                      0.0000
 Fe         1.81889800 +1    0.0000000 +0    0.0000000 +0    1    0    0       0.0000
  C         1.91320930 +1   98.7244780 +1    0.0000000 +0    2    1    0       0.0000
  N         1.67610800 +1   91.0189952 +1  -91.1320416 +1    2    1    3       0.0000
  N         1.70560575 +1  108.9674930 +1 -177.7359222 +1    2    1    4       0.0000
  O         1.15898218 +1  141.6243999 +1 -179.6852825 +1    3    1    2       0.0000
  O         1.15910779 +1  141.0661890 +1 -179.9668848 +1    1    3    2       0.0000
  O         1.20723968 +1  132.3525581 +1 -179.7797214 +1    5    1    2       0.0000
  O         1.20747432 +1  132.3307895 +1  179.7940334 +1    4    1    2       0.0000