Accuracy

Pd(II)S2N2 (BEWKAP)   5224 Pd(II)S2N2 (BEWKAP)

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    #  Species Formula
  5214 Methyl palladium fluorideCH3FPd
  5215 Methyl palladium fluoride (Geo)CH3FPd
  5216 Palladium(II) difluorideF2Pd
  5217 Palladium(II) tetrafluorideF4Pd
  5218 cis-Pd(PH3)2(SiH3)2 (Geo)H12Si2P2Pd
  5219 (Ph)2P(CH2)3N(Me)2 - Pd(II) - (SCN)(NCS) (Geo)C19H22N3PS2Pd
  5220 Pd(II)S3N (CAXQUN) (Geo)C6H6N6OS3Pd
  5221 Pd(II)S4 (LESSIL) (Geo)C4H6N4S4Pd
  5222 Pd(II)S4 (LESSIL)C4H6N4S4Pd
  5223 Pd(II)S2N2 (BEWKAP) (Geo)C10H20N4S4Pd
  5224 Pd(II)S2N2 (BEWKAP) C10H20N4S4Pd
  5225 Pd(II)S4 (DTHBPD10) (Geo)C4H8N6S4Pd
  5226 Pd(II)S4 (DTHBPD10)C4H8N6S4Pd
  5227 Pd(II)S4 (FECTUC) (Geo)C14H24N2O4S4Pd
  5228 Pd-Cl (doublet sigma(+)) (Geo)ClPd
  5229 Palladium chloride hydride (Geo)HClPd
  5230 Methyl palladium chlorideCH3ClPd
  5231 Methyl palladium chloride (Geo)CH3ClPd
  5232 Palladium(II) dichlorideCl2Pd
  5233 Pd(II)Cl2C4 (CYOCPD02) (Geo)C8H12Cl2Pd
  5234 Pd(II)Cl2C4 (CYOCPD02)C8H12Cl2Pd


ΔHf: 73.5 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.
  
 UHF PM7
Pd(II)S2N2 (BEWKAP)
 H=73.5 HR=PW91D
 Pd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     1.76996528 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.24294837 +1  107.5127925 +1    0.0000000 +0     1     2     0
  N     2.13211838 +1   79.8986592 +1  173.3661286 +1     1     2     3
  N     2.14973221 +1  131.9320001 +1   96.6610848 +1     1     2     4
  N     1.32063718 +1  123.2658599 +1  100.2213812 +1     5     1     2
  C     1.80240968 +1  113.6358490 +1  179.7058477 +1     2     1     3
  C     1.46798429 +1  102.1194827 +1 -142.5436331 +1     4     1     2
  C     1.52889997 +1  115.2099581 +1  124.5613147 +1     8     4     1
  C     1.55967495 +1  102.9246068 +1 -121.0913749 +1     8     4     9
  C     2.79441916 +1  162.2193108 +1 -167.7375508 +1     7     2     1
  C     1.33478078 +1  115.4081333 +1    3.1431634 +1     6     5     1
  C     1.47706722 +1  121.4936188 +1 -174.7403381 +1     5     1     6
  C     1.53446956 +1  111.0088925 +1 -119.5358819 +1    13     5     1
  C     1.53305178 +1  111.6945705 +1 -124.7593866 +1    13     5    14
  C     2.81758670 +1   80.6503642 +1  177.3793200 +1    12     6     5
  H     1.12266088 +1  107.7696127 +1 -115.8374731 +1     8     4    10
  H     1.09605310 +1  111.8423238 +1  -59.8430596 +1     9     8     4
  H     1.09961541 +1  110.6607633 +1  118.8492295 +1     9     8    18
  H     1.09440730 +1  111.3949834 +1  120.0518062 +1     9     8    19
  H     1.12589682 +1  113.3255750 +1   57.2808627 +1    10     8     4
  H     1.09185251 +1  111.2748949 +1  121.0733622 +1    10     8    21
  H     1.12715905 +1  111.7726331 +1  119.8680908 +1    10     8    22
  H     1.09563038 +1  145.5086102 +1    4.7707175 +1    11     7     2
  H     1.09638468 +1   90.7439714 +1  126.0184776 +1    11     7    24
  H     1.09634499 +1   91.1076291 +1  107.4177482 +1    11     7    25
  H     1.13238206 +1  103.1240069 +1 -117.6045465 +1    13     5    15
  H     1.09538148 +1  111.4954562 +1   54.5156795 +1    14    13     5
  H     1.09823196 +1  111.0749028 +1 -119.6372516 +1    14    13    28
  H     1.09520884 +1  110.8338323 +1 -119.9362667 +1    14    13    29
  H     1.09486940 +1  110.9766102 +1 -174.8888596 +1    15    13     5
  H     1.09792753 +1  111.2583056 +1 -120.3666603 +1    15    13    31
  H     1.09700137 +1  111.1261717 +1 -119.4140042 +1    15    13    32
  H     1.09700043 +1   90.1980960 +1   50.8748474 +1    16    12     6
  H     1.09615859 +1   92.1539746 +1 -107.2456173 +1    16    12    34
  H     1.09628424 +1  145.1214300 +1 -128.1840550 +1    16    12    35
  S     1.73593541 +1  122.9565320 +1    3.0778062 +1     7     2    11
  S     1.74629892 +1  119.3411433 +1    0.8648696 +1    12     6    16
  N     1.31744175 +1  110.9618085 +1 -178.8051348 +1     7     2    37