Accuracy

Mn(CO)2SCp (VALXAI)   3287 Mn(CO)2SCp (VALXAI)

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    #  Species Formula
  3277 Mn(CO)5CF3C6O5F3Mn
  3278 Mn(CO)5COCF3C7O6F3Mn
  3279 Mn(CO)4O (FACMNA) (Geo)C7O7F3Mn
  3280 Mn(CO)4O (FACMNA)C7O7F3Mn
  3281 Mn(CO)4Si2 (KIRYUF) (Geo)C9H15O5Si2Mn
  3282 Manganese(III) phosphidePMn
  3283 Manganese(III) phosphide (Geo)PMn
  3284 Manganese(II) sulfideSMn
  3285 Manganese(II) sulfide (Geo)SMn
  3286 Mn(CO)2SCp (VALXAI) (Geo)C9H11O2SMn
  3287 Mn(CO)2SCp (VALXAI) C9H11O2SMn
  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


ΔHf: -76.7 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)2SCp (VALXAI)
 H=-76.7 HR=PW91D
 Mn     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.31654187 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.83152893 +1   88.8385505 +1    0.0000000 +0     1     2     0
  C     1.83152438 +1   88.8959181 +1   91.4359584 +1     1     2     3
  C     2.20011683 +1  147.5232431 +1  173.8577271 +1     1     2     4
  H     1.08253866 +1  128.1444541 +1  112.1293822 +1     5     1     2
  C     1.44319220 +1   70.8216470 +1  121.3832637 +1     5     1     6
  H     1.08212569 +1  126.2327652 +1 -123.7769624 +1     7     5     1
  C     1.45952658 +1  108.0457856 +1 -174.7863411 +1     7     5     8
  H     1.07870305 +1  125.6546859 +1  173.8756798 +1     9     7     5
  C     1.44331294 +1  107.5364849 +1 -173.2793963 +1     9     7    10
  H     1.08154007 +1  125.5130216 +1  173.3154702 +1    11     9     7
  C     1.44536317 +1  108.8033943 +1 -174.4345560 +1    11     9    12
  H     1.07843024 +1  126.4007017 +1  174.2159609 +1    13    11     9
  C     1.84423446 +1  109.8340816 +1 -172.4367275 +1     2     1     3
  H     1.09629490 +1  109.3083047 +1 -175.3998490 +1    15     2     1
  H     1.09741106 +1  109.8219216 +1 -117.3276772 +1    15     2    16
  H     1.09296483 +1  114.5455195 +1 -121.4357863 +1    15     2    17
  C     1.84444342 +1  109.6682284 +1 -106.7202396 +1     2     1    15
  H     1.09752828 +1  109.5911359 +1  -69.7933957 +1    19     2     1
  H     1.09313158 +1  114.6207457 +1  121.3794402 +1    19     2    20
  H     1.09613572 +1  109.4416936 +1  121.2744731 +1    19     2    21
  O     1.15450557 +1  128.6439023 +1  179.7098164 +1     3     2     1
  O     1.15454056 +1  128.7348806 +1 -179.7801160 +1     4     2     1