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

Mn(III)S4N(-) (COWHOL)   3293 Mn(III)S4N(-) (COWHOL)

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    #  Species Formula
  3283 Manganese(III) phosphidePMn
  3284 Manganese(III) phosphide (Geo)PMn
  3285 Manganese(II) sulfideSMn
  3286 Manganese(II) sulfide (Geo)SMn
  3287 Mn(CO)2SCp (VALXAI) (Geo)C9H11O2SMn
  3288 Mn(CO)2SCp (VALXAI)C9H11O2SMn
  3289 Mn(CO)2CpS (CPCSMN) (Geo)C7H5O4SMn
  3290 Mn(CO)2CpS (CPCSMN)C7H5O4SMn
  3291 Mn(II)S2O4 (WIFSEJ) (Geo)C4H8N2O6S2Mn
  3292 Mn(III)S4N(-) (COWHOL) (Geo)C7H12N2S4Mn
  3293 Mn(III)S4N(-) (COWHOL) C7H12N2S4Mn
  3294 Manganese(I) chlorideClMn
  3295 Manganese(I) chloride (Geo)ClMn
  3296 Mn(CO)5Cl (ZOSWEJ) (Geo)C5O5ClMn
  3297 Mn(CO)5ClC5O5ClMn
  3298 Mn(CO)3ClS2 (GEQLUJ) (Geo)C7H10O3S2ClMn
  3299 Mn(CO)3ClS2 (GEQLUJ)C7H10O3S2ClMn
  3300 Manganese(IV) oxide dichloride (Geo)OCl2Mn
  3301 Mn(II)Cl2N4 (MUPYUR) (Geo)C12H12N4O2Cl2Mn
  3302 Mn(II)(H2O)4Cl2(trans)H8O4Cl2Mn
  3303 Mn(II)(H2O)4Cl2(trans) (Geo)H8O4Cl2Mn


ΔHf: -19.9 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.
  
 CHARGE=-1 UHF PULAY QUINTET PM7
Mn(III)S4N(-) (COWHOL)
 H=-19.9 HR=PW91D
 Mn     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.30782510 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.87273282 +1  105.8194591 +1    0.0000000 +0     2     1     0
  C     1.51008784 +1  113.3221706 +1  -25.8091702 +1     3     2     1
  S     1.87844655 +1  110.7968163 +1   45.6775840 +1     4     3     2
  S     3.64739698 +1  114.9143825 +1   18.7515198 +1     1     2     3
  C     1.83932427 +1   86.5232240 +1  173.7002198 +1     6     1     2
  C     1.51412995 +1  112.5388826 +1  -37.3543633 +1     7     6     1
  S     1.86574422 +1  114.1576612 +1   77.5285090 +1     8     7     6
  N     1.88012989 +1   87.5363337 +1  165.3916421 +1     1     2     6
  C     1.35608460 +1  125.0280952 +1   89.2085060 +1    10     1     2
  N     1.39891404 +1  108.9585143 +1  178.3706798 +1    11    10     1
  C     1.38965386 +1  107.9909948 +1   -0.0211471 +1    12    11    10
  C     1.39524565 +1  106.9645292 +1    0.0474300 +1    13    12    11
  H     1.10243812 +1  105.3659542 +1 -121.8914853 +1     3     2     4
  H     1.10299053 +1  107.0567943 +1 -114.3038158 +1     3     2    15
  H     1.10141535 +1  111.8037709 +1  117.3658788 +1     4     3     5
  H     1.10207865 +1  112.2359780 +1  120.5733449 +1     4     3    17
  H     1.10402934 +1  108.3696981 +1  124.1772670 +1     7     6     8
  H     1.10430954 +1  105.7787071 +1  114.7814463 +1     7     6    19
  H     1.10307488 +1  112.0506019 +1 -125.3461861 +1     8     7     9
  H     1.10561784 +1  110.3414717 +1 -118.7848028 +1     8     7    21
  H     1.08000908 +1  128.4665842 +1  179.6191357 +1    11    10    12
  H     0.98961433 +1  126.0522601 +1 -179.2562790 +1    12    11    13
  H     1.06678451 +1  123.1424326 +1 -179.9445354 +1    13    12    14
  H     1.07808865 +1  128.3425621 +1 -179.8286999 +1    14    13    12