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

Mn(CO)3C5 (HEXMNC)   3249 Mn(CO)3C5 (HEXMNC)

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    #  Species Formula
  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
  3253 Mn(CO)(NO)3CN3O4Mn
  3254 Mn(CO)(NO)3 (Geo)CN3O4Mn
  3255 Mn(CO)5C5O5Mn
  3256 Mn(CO)5HHC5O5Mn
  3257 Mn(CO)5H (Geo)HC5O5Mn
  3258 Mn(CO)5CH3C6H3O5Mn
  3259 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