Accuracy

Mn(CO)C8 (BUTMNC)   3241 Mn(CO)C8 (BUTMNC)

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    #  Species Formula
  3231 Manganese, cationMn
  3232 Manganese, atomMn
  3233 Bicyclopentadienyl manganeseC10H10Mn
  3234 Manganese(III) nitrideNMn
  3235 Manganese(III) nitride (Geo)NMn
  3236 Mn(II)(NH3)6H18N6Mn
  3237 Mn(II)(NH3)6 (Geo)H18N6Mn
  3238 Manganese(II) oxideOMn
  3239 Manganese(II) oxide (Geo)OMn
  3240 Mn(CO)C8 (BUTMNC) (Geo)C9H12OMn
  3241 Mn(CO)C8 (BUTMNC) C9H12OMn
  3242 Manganese (IV) dioxide, anionO2Mn
  3243 Manganese (V) trioxideO3Mn
  3244 Methyl manganese(VI) trioxide (Geo)CH3O3Mn
  3245 Cyclopentadienyl manganese tricarbonylC8H5O3Mn
  3246 Mn(CO)3Cp (CPMNCO) (Geo)C8H5O3Mn
  3247 Mn(CO)3C5 (HEXMNC) (Geo)C9H7O3Mn
  3248 Mn(CO)3C5 (HEXMNC)C9H7O3Mn
  3249 Permanganate anion (Geo)O4Mn
  3250 Permanganate anionO4Mn
  3251 Manganese phenanthroline tetrahydrate (Geo)C12H16N2O4Mn


ΔHf: 11.9 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)C8 (BUTMNC)
 H=11.9 HR=PW91D
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     3.52162324 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Mn     1.84220699 +1   29.5833431 +1    0.0000000 +0     1     2     0
  C     2.13291732 +1   89.5208761 +1  162.8792516 +1     3     1     2
  H     2.22818271 +1   51.9993997 +1  176.4466443 +1     2     1     3
  H     1.79025000 +1   65.1983601 +1  -91.5183991 +1     5     2     1
  O     1.14994494 +1  150.1145846 +1 -179.7023615 +1     1     2     3
  C     1.44030675 +1   69.9059399 +1  157.3894991 +1     4     3     1
  C     1.44404056 +1  119.2694341 +1  -52.2917519 +1     8     4     3
  C     1.44442369 +1   78.3979494 +1  115.7500298 +1     2     1     5
  C     1.43993445 +1  119.2391839 +1   -0.1739347 +1     9     8     4
  C     1.43998078 +1  119.2039718 +1  -27.7665313 +1    10     2     1
  H     1.09923995 +1  120.6440892 +1  174.7853151 +1     8     4     9
  H     1.09924248 +1  119.9114152 +1  174.9659192 +1     9     8    11
  H     1.09923355 +1  119.8891375 +1  174.9787615 +1    10     2    12
  H     1.09303921 +1  110.6597486 +1 -118.4085642 +1     4     3     8
  H     1.09322097 +1  118.2232122 +1 -128.0186327 +1     4     3    16
  H     1.09312441 +1  122.6813727 +1  -49.5979989 +1    11     9     8
  H     1.09311845 +1  119.5870597 +1 -146.2460678 +1    11     9    18
  H     1.09299365 +1  122.7080002 +1  -49.5529408 +1    12    10     2
  H     1.09312622 +1  119.5716770 +1 -146.2139186 +1    12    10    20
  H     1.09921758 +1  144.4096506 +1  126.1509230 +1     2     1    10
  C     1.09300183 +1   33.0076349 +1   19.1237519 +1     5     2     6