Accuracy

manganese hexacarbonyl, cation   3262 Manganese hexacarbonyl, cation

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    #  Species Formula
  3252 Mn(CO)(NO)3CN3O4Mn
  3253 Mn(CO)(NO)3 (Geo)CN3O4Mn
  3254 Mn(CO)5C5O5Mn
  3255 Mn(CO)5HHC5O5Mn
  3256 Mn(CO)5H (Geo)HC5O5Mn
  3257 Mn(CO)5CH3C6H3O5Mn
  3258 Mn(CO)5(C6H5)C11H5O5Mn
  3259 Mn(CO)5(C6H5CH2)C12H7O5Mn
  3260 Mn(II)(H2O)6H12O6Mn
  3261 Mn(H2O)6, 2+ion (Geo)H12O6Mn
  3262 Manganese hexacarbonyl, cation C6O6Mn
  3263 Manganese hexacarbonyl, cation (Geo)C6O6Mn
  3264 Mn(CO)5COCH3C7H3O6Mn
  3265 Mn(CO)5(C6H5CO)C12H5O6Mn
  3266 Mn(acac)3C15H21O6Mn
  3267 Mn(II)O4N2 (XOYHAU) (Geo)C12H12N2O6Mn
  3268 Mn(III)EDTA(-) (EDTMNK01) (Geo)C10H12N2O8Mn
  3269 Mn(III)EDTA(-) (EDTMNK01)C10H12N2O8Mn
  3270 Mn(III)O6(-) (KAMMND) (Geo)C6H8O10Mn
  3271 Mn(III)O6(-) (KAMMND)C6H8O10Mn
  3272 Manganese(I) fluorideFMn


ΔHf: -49.7 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.
I.P.: 12.2 eV,     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.
  
 CHARGE=1 PM7
Manganese hexacarbonyl, cation
 I=12.16 IR=PW91D H=-49.7 HR=PW91D
 Mn     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.89292204 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.13890011 +1  179.9232605 +1    0.0000000 +0     2     1     0
  C     1.89290505 +1  179.9960973 +1    9.0858813 +1     1     2     3
  O     1.13890020 +1  179.9334306 +1  171.0163671 +1     4     1     2
  C     1.89288714 +1   89.9962203 +1 -119.8395053 +1     1     2     3
  O     1.13889398 +1  134.9640927 +1  179.7898006 +1     6     2     1
  C     1.89292208 +1   90.0103147 +1 -179.9050044 +1     1     2     6
  O     1.13890577 +1  135.0506112 +1 -179.9010695 +1     8     2     1
  C     1.89289979 +1   89.9902966 +1   89.9923676 +1     1     2     8
  O     1.13887055 +1  134.9365030 +1 -179.9942255 +1    10     2     1
  C     1.89290803 +1   90.0108133 +1  179.9872734 +1     1     2    10
  O     1.13893129 +1  135.0665232 +1  179.9071332 +1    12     2     1