PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

Mn(III)EDTA(-) (EDTMNK01)   3270 Mn(III)EDTA(-) (EDTMNK01)

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    #  Species Formula
  3260 Mn(CO)5(C6H5CH2)C12H7O5Mn
  3261 Mn(II)(H2O)6H12O6Mn
  3262 Mn(H2O)6, 2+ion (Geo)H12O6Mn
  3263 Manganese hexacarbonyl, cationC6O6Mn
  3264 Manganese hexacarbonyl, cation (Geo)C6O6Mn
  3265 Mn(CO)5COCH3C7H3O6Mn
  3266 Mn(CO)5(C6H5CO)C12H5O6Mn
  3267 Mn(acac)3C15H21O6Mn
  3268 Mn(II)O4N2 (XOYHAU) (Geo)C12H12N2O6Mn
  3269 Mn(III)EDTA(-) (EDTMNK01) (Geo)C10H12N2O8Mn
  3270 Mn(III)EDTA(-) (EDTMNK01) C10H12N2O8Mn
  3271 Mn(III)O6(-) (KAMMND) (Geo)C6H8O10Mn
  3272 Mn(III)O6(-) (KAMMND)C6H8O10Mn
  3273 Manganese(I) fluorideFMn
  3274 Manganese(I) fluoride (Geo)FMn
  3275 Manganese(IV) oxide difluoride (Geo)OF2Mn
  3276 Mn(CO)5C (CDFVMN) (Geo)HC7O5F2Mn
  3277 Mn(CO)5C (CDFVMN)HC7O5F2Mn
  3278 Mn(CO)5CF3C6O5F3Mn
  3279 Mn(CO)5COCF3C7O6F3Mn
  3280 Mn(CO)4O (FACMNA) (Geo)C7O7F3Mn


ΔHf: -388.3 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=-1 UHF QUINTET PM7
Mn(III)EDTA(-) (EDTMNK01)
 H=-388.3 HR=PW91D
 Mn     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.97721187 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.23963269 +1  137.0543452 +1    0.0000000 +0     2     1     0
  O     1.88761228 +1   85.4247980 +1  -46.7936993 +1     1     2     3
  O     2.21153471 +1  139.8484099 +1  151.0260675 +1     4     1     2
  O     1.87791423 +1  113.1236252 +1  -91.9342121 +1     1     2     4
  O     2.22098099 +1  135.6686292 +1 -140.6710709 +1     6     1     2
  O     1.88736789 +1   96.8207531 +1  -88.0061300 +1     1     2     6
  O     2.21562004 +1  139.2965919 +1  -83.4585587 +1     8     1     2
  N     1.98301046 +1   80.0323998 +1  -87.4221437 +1     1     2     8
  N     2.06229132 +1  162.1942847 +1  -29.3963499 +1     1     2    10
  C     1.51948565 +1  112.1464424 +1 -160.5703118 +1    10     1     2
  C     1.50966273 +1  110.9297394 +1   43.5063297 +1    11     1     2
  C     1.50628207 +1  108.1659888 +1  122.9417067 +1    10     1    12
  C     1.28109374 +1  113.0679508 +1  -11.0487187 +1     2     1     3
  C     1.50583048 +1  107.4519256 +1 -120.4161584 +1    11     1    13
  C     1.21860159 +1   29.9915466 +1   24.3912134 +1     5     4     1
  C     1.49908979 +1  104.5833200 +1 -117.2797220 +1    11     1    16
  C     1.21513738 +1   29.7942042 +1  -25.6105169 +1     7     6     1
  C     1.51304110 +1  106.3774424 +1  117.5433647 +1    10     1    14
  C     1.21730129 +1   29.7215298 +1   16.3075097 +1     9     8     1
  H     1.11537041 +1  109.4340575 +1   87.3033331 +1    12    10     1
  H     1.10859637 +1  111.1691184 +1  117.4391455 +1    12    10    22
  H     1.10739907 +1  112.4292847 +1 -156.2159297 +1    13    11     1
  H     1.11285025 +1  110.1223155 +1 -118.6903345 +1    13    11    24
  H     1.10971698 +1  112.4621035 +1  -83.1241014 +1    14    10     1
  H     1.10145515 +1  112.8088219 +1 -121.9875787 +1    14    10    26
  H     1.11242811 +1  111.9097722 +1  -95.1676370 +1    16    11     1
  H     1.10494909 +1  113.1941851 +1 -120.4378614 +1    16    11    28
  H     1.10451990 +1  113.4806734 +1  151.0588666 +1    18    11     1
  H     1.11152502 +1  112.4500370 +1  121.5902306 +1    18    11    30
  H     1.11664877 +1  111.3154102 +1  -93.8479970 +1    20    10     1
  H     1.10634169 +1  112.5603859 +1 -119.3884735 +1    20    10    32