Accuracy

Mn(CO)4O (FACMNA)   3280 Mn(CO)4O (FACMNA)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  3270 Mn(III)O6(-) (KAMMND) (Geo)C6H8O10Mn
  3271 Mn(III)O6(-) (KAMMND)C6H8O10Mn
  3272 Manganese(I) fluorideFMn
  3273 Manganese(I) fluoride (Geo)FMn
  3274 Manganese(IV) oxide difluoride (Geo)OF2Mn
  3275 Mn(CO)5C (CDFVMN) (Geo)HC7O5F2Mn
  3276 Mn(CO)5C (CDFVMN)HC7O5F2Mn
  3277 Mn(CO)5CF3C6O5F3Mn
  3278 Mn(CO)5COCF3C7O6F3Mn
  3279 Mn(CO)4O (FACMNA) (Geo)C7O7F3Mn
  3280 Mn(CO)4O (FACMNA) C7O7F3Mn
  3281 Mn(CO)4Si2 (KIRYUF) (Geo)C9H15O5Si2Mn
  3282 Manganese(III) phosphidePMn
  3283 Manganese(III) phosphide (Geo)PMn
  3284 Manganese(II) sulfideSMn
  3285 Manganese(II) sulfide (Geo)SMn
  3286 Mn(CO)2SCp (VALXAI) (Geo)C9H11O2SMn
  3287 Mn(CO)2SCp (VALXAI)C9H11O2SMn
  3288 Mn(CO)2CpS (CPCSMN) (Geo)C7H5O4SMn
  3289 Mn(CO)2CpS (CPCSMN)C7H5O4SMn
  3290 Mn(II)S2O4 (WIFSEJ) (Geo)C4H8N2O6S2Mn


ΔHf: -437.0 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
Mn(CO)4O (FACMNA)
 H=-437.0 HR=PW91D
 Mn     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.84564682 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.92711011 +1  173.2694857 +1    0.0000000 +0     1     2     0
  O     3.02366154 +1   94.5063647 +1   34.0627196 +1     1     2     3
  O     3.03682000 +1   90.2289986 +1   90.5475028 +1     1     2     4
  O     3.03607196 +1   91.2945696 +1   89.4011198 +1     1     2     5
  O     1.14995729 +1  178.9691257 +1   84.7261042 +1     2     1     5
  O     2.23971861 +1   84.1977632 +1  167.7963682 +1     3     1     7
  C     1.87777193 +1   95.2955542 +1   89.9686844 +1     1     2     6
  C     1.14414151 +1   29.8434132 +1   -0.4496061 +1     4     2     1
  C     1.14293815 +1   33.2072721 +1   -1.3083995 +1     5     2     1
  C     1.14288325 +1   32.8305863 +1    1.7666358 +1     6     2     1
  C     1.21941902 +1   27.7156912 +1 -179.9330072 +1     8     3     1
  C     1.54878356 +1  120.7812196 +1 -179.7063301 +1    13     8     3
  F     1.32800836 +1  113.5663625 +1 -159.9760145 +1    14    13     8
  F     1.32883736 +1  112.3515431 +1 -120.0251562 +1    14    13    15
  F     1.32728910 +1  112.6746761 +1 -119.7422152 +1    14    13    16
  O     1.14445741 +1  138.5941398 +1 -179.8666783 +1     9     2     1