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

Mn(CO)C8 (BUTMNC)   3242 Mn(CO)C8 (BUTMNC)

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    #  Species Formula
  3232 Manganese, cationMn
  3233 Manganese, atomMn
  3234 Bicyclopentadienyl manganeseC10H10Mn
  3235 Manganese(III) nitrideNMn
  3236 Manganese(III) nitride (Geo)NMn
  3237 Mn(II)(NH3)6H18N6Mn
  3238 Mn(II)(NH3)6 (Geo)H18N6Mn
  3239 Manganese(II) oxideOMn
  3240 Manganese(II) oxide (Geo)OMn
  3241 Mn(CO)C8 (BUTMNC) (Geo)C9H12OMn
  3242 Mn(CO)C8 (BUTMNC) C9H12OMn
  3243 Manganese (IV) dioxide, anionO2Mn
  3244 Manganese (V) trioxideO3Mn
  3245 Methyl manganese(VI) trioxide (Geo)CH3O3Mn
  3246 Cyclopentadienyl manganese tricarbonylC8H5O3Mn
  3247 Mn(CO)3Cp (CPMNCO) (Geo)C8H5O3Mn
  3248 Mn(CO)3C5 (HEXMNC) (Geo)C9H7O3Mn
  3249 Mn(CO)3C5 (HEXMNC)C9H7O3Mn
  3250 Permanganate anion (Geo)O4Mn
  3251 Permanganate anionO4Mn
  3252 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