Accuracy

mn(ii)(h2o)6   3260 Mn(II)(H2O)6

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    #  Species Formula
  3250 Permanganate anionO4Mn
  3251 Manganese phenanthroline tetrahydrate (Geo)C12H16N2O4Mn
  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)6 H12O6Mn
  3261 Mn(H2O)6, 2+ion (Geo)H12O6Mn
  3262 Manganese hexacarbonyl, cationC6O6Mn
  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


ΔHf: 65.7 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.
  
 CHARGE=2 RELSCF=100 SHIFT=20 UHF SEXTET PM7
Mn(II)(H2O)6
 H=65.7 HR=PW91D
 Mn     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.25621701 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.86969943 +1  109.2690949 +1    0.0000000 +0     1     2     0
  O     2.18712789 +1   90.8069939 +1   74.9032422 +1     1     2     3
  O     1.86583767 +1   75.1702927 +1  111.0120682 +1     1     2     4
  O     2.08715473 +1   83.3270700 +1   87.8078799 +1     1     2     5
  O     2.08206873 +1  114.3548824 +1  159.8286659 +1     1     6     2
  H     0.99729811 +1  123.2428278 +1   74.8537976 +1     2     1     3
  H     0.99676099 +1  125.9678800 +1 -138.4290763 +1     2     1     8
  H     1.01688713 +1  115.4666573 +1 -161.0339737 +1     7     1     4
  H     1.01793679 +1  109.7321490 +1 -110.7553464 +1     7     1    10
  H     1.00123141 +1  123.0316401 +1   23.4369250 +1     4     1     2
  H     1.00464722 +1  117.6379805 +1  125.3528974 +1     4     1    12
  H     1.01559599 +1  114.6984048 +1  175.4150263 +1     6     1     2
  H     1.01411462 +1  110.6928089 +1 -110.9077989 +1     6     1    14
  H     1.07404196 +1   91.4771135 +1   47.8848810 +1     3     1     2
  H     1.07816998 +1   87.7775772 +1   98.3764616 +1     3     1    16
  H     1.07986024 +1   88.3607884 +1   72.6709452 +1     5     1     2
  H     1.08011123 +1   90.8187599 +1  -99.0780503 +1     5     1    18