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

Pd(II)S4 (LESSIL)   5224 Pd(II)S4 (LESSIL)

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    #  Species Formula
  5214 Pd-F (doublet sigma(+)) (Geo)FPd
  5215 Palladium fluoride hydride (Geo)HFPd
  5216 Methyl palladium fluorideCH3FPd
  5217 Methyl palladium fluoride (Geo)CH3FPd
  5218 Palladium(II) difluorideF2Pd
  5219 Palladium(II) tetrafluorideF4Pd
  5220 cis-Pd(PH3)2(SiH3)2 (Geo)H12Si2P2Pd
  5221 (Ph)2P(CH2)3N(Me)2 - Pd(II) - (SCN)(NCS) (Geo)C19H22N3PS2Pd
  5222 Pd(II)S3N (CAXQUN) (Geo)C6H6N6OS3Pd
  5223 Pd(II)S4 (LESSIL) (Geo)C4H6N4S4Pd
  5224 Pd(II)S4 (LESSIL) C4H6N4S4Pd
  5225 Pd(II)S2N2 (BEWKAP) (Geo)C10H20N4S4Pd
  5226 Pd(II)S2N2 (BEWKAP)C10H20N4S4Pd
  5227 Pd(II)S4 (DTHBPD10) (Geo)C4H8N6S4Pd
  5228 Pd(II)S4 (DTHBPD10)C4H8N6S4Pd
  5229 Pd(II)S4 (FECTUC) (Geo)C14H24N2O4S4Pd
  5230 Pd-Cl (doublet sigma(+)) (Geo)ClPd
  5231 Palladium chloride hydride (Geo)HClPd
  5232 Methyl palladium chlorideCH3ClPd
  5233 Methyl palladium chloride (Geo)CH3ClPd
  5234 Palladium(II) dichlorideCl2Pd


ΔHf: 50.3 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.
  
 UHF PM7
Pd(II)S4 (LESSIL)
 H=50.3 HR=PW91D
 Pd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.26896241 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     1.97729775 +1   87.8777271 +1    0.0000000 +0     1     2     0
  N     2.66677880 +1  133.1923814 +1    0.4032877 +1     2     1     3
  N     2.79138053 +1   91.0404919 +1   -0.8066943 +1     4     2     1
  C     1.34842352 +1   31.5030155 +1    0.2549375 +1     4     2     5
  C     1.27032608 +1   61.0110958 +1    0.4531802 +1     5     4     2
  S     2.25747827 +1   92.1835541 +1 -179.9916127 +1     1     3     2
  S     1.97644958 +1   92.0609141 +1 -179.8636708 +1     1     2     6
  C     1.67554972 +1  108.5539355 +1    0.1580467 +1     8     1     9
  C     1.48951322 +1  117.7845850 +1   -0.0262664 +1    10     8     1
  N     1.34933973 +1  123.5349889 +1 -179.9609146 +1    10     8    11
  N     1.27042912 +1  121.2551913 +1  179.7735721 +1    11    10     8
  H     1.00068808 +1   90.6363911 +1 -179.4935246 +1     4     2     6
 XX     1.02000000 +1   63.8320620 +1 -112.8262183 +1     5     4     7
  H     1.00737512 +1  119.8530838 +1 -179.8932473 +1    12    10     8
  H     1.00776788 +1  122.5972625 +1 -179.9932686 +1    13    11    10
  H     1.00804763 +1  151.4737919 +1  178.3292889 +1     4     2    14
  H     1.00797248 +1  176.3954721 +1  -69.2155212 +1     5     4    15
  H     0.99984821 +1  122.1326149 +1  179.8215291 +1    12    10    16