Accuracy

Mn(CO)3C5 (HEXMNC)   3248 Mn(CO)3C5 (HEXMNC)

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    #  Species Formula
  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
  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


ΔHf: -95.5 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)3C5 (HEXMNC)
 H=-95.5 HR=PW91D
 Mn     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.17373841 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.41721459 +1   73.0005081 +1    0.0000000 +0     2     1     0
  C     1.52415528 +1  118.4622210 +1   83.9982535 +1     3     2     1
  C     1.83965403 +1  126.4400923 +1   21.1080733 +1     1     2     3
  C     1.84152267 +1   88.6281706 +1   92.6787761 +1     1     2     5
  H     2.22061457 +1   86.3614662 +1  149.9481377 +1     2     1     3
  H     1.10125461 +1  125.4863111 +1   93.4257983 +1     2     1     7
  H     1.09094896 +1  121.8783730 +1  160.0641897 +1     3     2     4
  H     1.11029041 +1  111.2789251 +1   66.3245575 +1     4     3     2
  H     1.10445488 +1  113.0760084 +1  119.1787501 +1     4     3    10
  O     1.15084449 +1  150.3593474 +1  178.2060487 +1     5     2     1
  O     1.15134617 +1  130.5448446 +1 -179.9193116 +1     6     2     1
  C     2.17259815 +1   69.5481454 +1  146.6773058 +1     1     2     6
  C     1.41712875 +1   73.0370375 +1   99.5706113 +1    14     1     2
  C     1.84144351 +1  140.6910515 +1  -60.1358747 +1     1     2    14
  H     1.10140120 +1  125.5043072 +1  116.5989763 +1    14     1    15
  H     1.09093156 +1  122.0018111 +1  115.8284234 +1    15    14     1
  O     1.15132278 +1  159.2402906 +1  179.4835131 +1    16     2     1
  C     1.09003524 +1   33.9057184 +1  -48.7750278 +1     7     2     1