Accuracy

palladium edtar   5211 Palladium EDTA (Geo)

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    #  Species Formula
  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
  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


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=-2 UHF TRIPLET PM7
Palladium EDTA
 <Pd-N> <><N-Pd-N> <Pd-O> GR=PW91D
 Pd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.71261500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.35336645 +1   67.3711650 +1    0.0000000 +0     1     2     0
  O     2.17306800 +1   63.5233277 +1  149.1813668 +1     1     2     3
  O     2.13208754 +1  103.2072590 +1  -70.1243022 +1     1     2     4
  O     2.13358102 +1   71.3749490 +1 -173.3061353 +1     1     2     5
  C     1.49170366 +1  106.5270220 +1 -133.5721938 +1     3     1     2
  C     1.49069366 +1  122.9551181 +1  125.3228551 +1     3     1     7
  C     1.48300707 +1  107.9535960 +1  -20.6021446 +1     2     1     3
  C     1.55548433 +1  109.1048726 +1  -35.2257732 +1     7     3     1
  O     1.22766234 +1  118.2560705 +1 -144.3808634 +1    10     7     3
  C     1.26235884 +1   98.5441329 +1  -39.6344333 +1     5     1     2
  O     1.23142309 +1  127.4114971 +1  130.9506246 +1    12     5     1
  H     1.10663722 +1  112.7019874 +1  157.5370383 +1     8     3     1
  H     1.10633136 +1  113.4317729 +1  168.7015237 +1     9     2     1
  C     1.25082746 +1  136.8125536 +1    8.3964629 +1     4     1     2
  O     1.23054683 +1  128.0587003 +1  159.1549697 +1    16     4     1
  C     1.25428601 +1  118.5628440 +1   24.1481379 +1     6     1     2
  O     1.23353371 +1  126.6545120 +1  130.5557118 +1    18     6     1
  H     1.11615868 +1  108.6274726 +1  118.7000541 +1     8     3    14
  H     1.12250734 +1  106.9343757 +1  119.2587920 +1     9     2    15
  C     1.47682016 +1  102.1188442 +1  120.1242544 +1     2     1     9
  C     1.48503892 +1   95.8824147 +1  121.3575106 +1     3     1     8
  C     1.48372407 +1  112.2397138 +1  119.2063515 +1     2     1    22
  O     1.25940637 +1  114.1055761 +1 -178.3936859 +1    10     7    11
  H     1.10828922 +1  110.2029228 +1   89.5647954 +1    22     2     1
  H     1.10178364 +1  114.2318446 +1  122.2063687 +1    22     2    26
  H     1.10156802 +1  113.5129268 +1 -154.0017974 +1    23     3     1
  H     1.10808442 +1  110.6347481 +1 -121.9209643 +1    23     3    28
  H     1.10747543 +1  111.7754650 +1   97.4545539 +1    24     2     1
  H     1.09982043 +1  114.5240248 +1  122.8484912 +1    24     2    30
  H     1.11806422 +1  108.4136627 +1  114.4685201 +1     7     3    10
  H     1.09923031 +1  114.1186092 +1  121.6564281 +1     7     3    32