Accuracy

fe(co)4(c2h4)r   3360 Fe(CO)4(C2H4) (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  3350 FeCp(CO)2(CN) (ACODUR)C8H5NO2Fe
  3351 FeCp(CO)2(MECN)(+) (CPACFE) (Geo)C9H8NO2Fe
  3352 FeCp(CO)2(MECN)(+) (CPACFE)C9H8NO2Fe
  3353 Cyclobutadiene iron tricarbonyl (Geo)C7H4O3Fe
  3354 Fe(CO)3(C4H6)C7H6O3Fe
  3355 Fe(CO)4(2-) (FUZHUD) (Geo)C4O4Fe
  3356 Fe(CO)4(2-)C4O4Fe
  3357 Fe(CO)4H2C4H2O4Fe
  3358 Fe(CO)4H2 (Geo)C4H2O4Fe
  3359 Fe(CO)4(C2H4)C6H4O4Fe
  3360 Fe(CO)4(C2H4) (Geo) C6H4O4Fe
  3361 Fe(CO)4(Acetonitrile)C6H3NO4Fe
  3362 Fe(CO)2(NO)2C2N2O4Fe
  3363 Fe(CO)2(NO)2 (Geo)C2N2O4Fe
  3364 bis(Pyridine)-tetra-aqua-iron(ii) (NEJBOT01) (Geo)C10H18N2O4Fe
  3365 FeN3O2C16H11N5O4Fe
  3366 FeN3O2 (Geo)C16H11N5O4Fe
  3367 Fe(CO)5 (FOJBOV) (Geo)C5O5Fe
  3368 Fe(CO)5 (FOJBOV)C5O5Fe
  3369 FeCp(CO)2(NO3) (CNOFEA) (Geo)C7H5NO5Fe
  3370 FeCp(CO)2(NO3) (CNOFEA)C7H5NO5Fe


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.
  
 SHIFT=10 PULAY SHIFT=80 PM7
Fe(CO)4(C2H4)
 <Fe-C2H4> <Fe-CO> <> <Fe-C> GR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 XX     1.00000000 +0    0.0000000 +0    0.0000000 +0     1     0     0
 XX     1.00000000 +0   90.0000000 +0    0.0000000 +0     2     1     0
  C     2.13000000 +1   90.0000000 +0   90.0000000 +0     1     2     3
  C     1.81400000 +1   62.4483083 +1  -90.0000000 +0     1     2     3
  C     1.79700000 +1   86.3718084 +1   89.2817731 +1     1     4     2
  C     1.75962279 +1  115.2766834 +1 -179.7418150 +1     1     4     2
  C     1.81698451 +1   86.0346560 +1  -88.9816467 +1     1     4     2
  O     2.96366024 +1   63.1648243 +1  -89.9715954 +1     1     2     3
  O     2.94415248 +1   86.4235501 +1   89.3121712 +1     1     4     2
  O     2.91485996 +1  116.2709563 +1 -179.7443138 +1     1     4     2
  O     2.96265243 +1   86.0362597 +1  -88.9965426 +1     1     4     2
  C     1.49703100 +1   64.1199856 +1    0.0271435 +1     4     1     2
  H     1.07601702 +1  119.2242262 +1  110.7011817 +1     4    13     1
  H     1.07586218 +1  119.2438897 +1 -110.7998448 +1     4    13     1
  H     1.08615882 +1  117.5953177 +1  115.6937232 +1    13     4     1
  H     1.08634996 +1  117.5645920 +1 -115.5966213 +1    13     4     1