Accuracy

Pd(II)N4 (BZQXPD01)   5205 Pd(II)N4 (BZQXPD01)

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    #  Species Formula
  5195 Methyl methoxy palladium(II) (Geo)C2H6OPd
  5196 Palladium dioxide (Geo)O2Pd
  5197 Palladium(II) tetraquoH8O4Pd
  5198 Palladium(II) tetraquo (Geo)H8O4Pd
  5199 Pd(CO)4C4O4Pd
  5200 Pd(CO)4 (Geo)C4O4Pd
  5201 Pd(II)(Me2O)(OMe)(H2O)(Me2CO)C6H17O4Pd
  5202 Pd(II)O4 (EWOSUE) (Geo)C10H8N2O4Pd
  5203 Pd(II)O4 (EWOSUE)C10H8N2O4Pd
  5204 Pd(II)N4 (BZQXPD01) (Geo)C12H10N4O4Pd
  5205 Pd(II)N4 (BZQXPD01) C12H10N4O4Pd
  5206 Pd(II)N4 (BETWEC) (Geo)C4H9N8O4Pd
  5207 Pd(II)N4 (BETWEC)C4H9N8O4Pd
  5208 Pd(II)(Ox)2(2-) (FOVMUY) (Geo)C4O8Pd
  5209 Pd(II)(Ox)2(2-) (FOVMUY)C4O8Pd
  5210 Palladium EDTAC10H12N2O8Pd
  5211 Palladium EDTA (Geo)C10H12N2O8Pd
  5212 Pd-F (doublet sigma(+)) (Geo)FPd
  5213 Palladium fluoride hydride (Geo)HFPd
  5214 Methyl palladium fluorideCH3FPd
  5215 Methyl palladium fluoride (Geo)CH3FPd


ΔHf: 55.5 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)N4 (BZQXPD01)
 H=55.5 HR=PW91D
 Pd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.09064690 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.09825202 +1   71.3377213 +1    0.0000000 +0     1     2     0
  N     2.13168795 +1  112.9803672 +1 -178.9858026 +1     1     3     2
  N     2.09590558 +1  100.7285177 +1  179.3441939 +1     1     2     3
  C     1.37567177 +1  120.2262010 +1 -173.0745406 +1     5     1     2
  C     1.41603377 +1  127.4858218 +1  174.8593052 +1     6     5     1
  C     1.37631787 +1  119.5283210 +1  179.1494924 +1     7     6     5
  C     1.41450075 +1  120.9528774 +1    0.0301650 +1     8     7     6
  C     1.38026260 +1  120.6122024 +1    0.0772085 +1     9     8     7
  C     1.41432299 +1  116.2316486 +1  174.0770778 +1     4     1     3
  O     1.33458429 +1  117.1618930 +1 -178.4820414 +1     2     1     3
  C     1.35627209 +1  123.8571078 +1  178.6530441 +1     2     1    12
  O     1.36101984 +1  121.7747752 +1  179.2658984 +1     3     1     2
  C     1.35861805 +1  122.6218330 +1 -179.6956361 +1     3     1    14
  C     1.41666344 +1  130.2529778 +1 -179.7482589 +1    13     2     1
  C     1.41802779 +1  129.1299265 +1 -179.7669902 +1    15     3     1
  C     1.37923811 +1  119.5272558 +1 -179.9296236 +1    16    13     2
  C     1.37916557 +1  119.5746493 +1 -179.5682788 +1    17    15     3
  H     1.09026947 +1  101.5682525 +1   -0.9352894 +1    12     2     1
  H     1.09066062 +1  118.3092804 +1 -179.8294607 +1     7     6     8
  H     1.09079532 +1  120.2726204 +1 -179.9710245 +1     8     7     9
  H     1.08854899 +1  119.0371893 +1  179.9967391 +1     9     8    10
  H     1.09213579 +1  121.2970353 +1  179.9557676 +1    10     9     8
  H     1.03720159 +1  100.5290864 +1   -0.6595490 +1    14     3     1
  H     1.09081223 +1  118.5803637 +1  179.9225450 +1    16    13    18
  H     1.08999982 +1  118.7899925 +1  179.9770189 +1    17    15    19
  H     1.09036955 +1  120.1993847 +1  179.9019469 +1    18    16    13
  H     1.09063002 +1  120.0948138 +1 -179.9643154 +1    19    17    15
  O     1.60570564 +1  178.9815626 +1    4.5263863 +1    20    12     2
  O     1.21604793 +1  125.9494855 +1 -177.0053976 +1     4     1    11