Accuracy

Mn(CO)3ClS2 (GEQLUJ)   3298 Mn(CO)3ClS2 (GEQLUJ)

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    #  Species Formula
  3288 Mn(CO)2CpS (CPCSMN) (Geo)C7H5O4SMn
  3289 Mn(CO)2CpS (CPCSMN)C7H5O4SMn
  3290 Mn(II)S2O4 (WIFSEJ) (Geo)C4H8N2O6S2Mn
  3291 Mn(III)S4N(-) (COWHOL) (Geo)C7H12N2S4Mn
  3292 Mn(III)S4N(-) (COWHOL)C7H12N2S4Mn
  3293 Manganese(I) chlorideClMn
  3294 Manganese(I) chloride (Geo)ClMn
  3295 Mn(CO)5Cl (ZOSWEJ) (Geo)C5O5ClMn
  3296 Mn(CO)5ClC5O5ClMn
  3297 Mn(CO)3ClS2 (GEQLUJ) (Geo)C7H10O3S2ClMn
  3298 Mn(CO)3ClS2 (GEQLUJ) C7H10O3S2ClMn
  3299 Manganese(IV) oxide dichloride (Geo)OCl2Mn
  3300 Mn(II)Cl2N4 (MUPYUR) (Geo)C12H12N4O2Cl2Mn
  3301 Mn(II)(H2O)4Cl2(trans)H8O4Cl2Mn
  3302 Mn(II)(H2O)4Cl2(trans) (Geo)H8O4Cl2Mn
  3303 Mn2(Ac)4C8H12O8Mn2
  3304 Mn2(Ac)4 (Geo)C8H12O8Mn2
  3305 Mn2(CO)9C9O9Mn2
  3306 Mn2(CO)10C10O10Mn2
  3307 Mn2(CO)10 (Geo)C10O10Mn2
  3308 Mn2(CO)10C2 (JIPVOT) (Geo)C12O10Mn2


ΔHf: -179.2 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)3ClS2 (GEQLUJ)
 H=-179.2 HR=PW91D
 Mn     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.27901068 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.32942243 +1   89.9696776 +1    0.0000000 +0     1     2     0
  S     2.32862296 +1   84.1008893 +1   88.6974915 +1     1     2     3
  C     1.83502835 +1   96.5206376 +1 -179.5065218 +1     1     4     2
  O     3.00822388 +1   82.4659834 +1   89.4712126 +1     1     2     4
  O     3.00453676 +1   82.8691361 +1   91.5375165 +1     1     2     6
  C     1.83806226 +1  111.6000310 +1  -23.9098336 +1     3     1     2
  C     1.86762613 +1  105.5435265 +1  107.2633515 +1     3     1     8
  C     1.50959128 +1  114.0245925 +1  -23.4975826 +1     9     3     1
  C     1.84182371 +1  111.6593307 +1 -177.0844333 +1     4     1     2
  C     1.14812391 +1   40.8047783 +1    0.5095455 +1     6     2     1
  C     1.14894301 +1   40.8292454 +1    0.0014849 +1     7     2     1
  H     1.09953643 +1  113.8801573 +1   61.1675204 +1     8     3     1
  H     1.09416366 +1  109.6787225 +1  121.8520430 +1     8     3    14
  H     1.09945839 +1  110.5473292 +1  118.9816207 +1     8     3    15
  H     1.10792951 +1  106.2999229 +1  123.6533322 +1     9     3    10
  H     1.10738301 +1  108.2457859 +1  112.7691490 +1     9     3    17
  H     1.11419098 +1  111.7592299 +1  -77.3595035 +1    10     9     3
  H     1.10561319 +1  111.3015399 +1 -117.4270652 +1    10     9    19
  H     1.09777721 +1  109.7080251 +1  -69.7308872 +1    11     4     1
  H     1.09252041 +1  114.9277098 +1  121.5603064 +1    11     4    21
  H     1.09622253 +1  109.5118755 +1  121.3962078 +1    11     4    22
  O     1.15460872 +1  179.6592509 +1    6.9839082 +1     5     1    13