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

palladium edta   5212 Palladium EDTA

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    #  Species Formula
  5202 Pd(CO)4 (Geo)C4O4Pd
  5203 Pd(II)(Me2O)(OMe)(H2O)(Me2CO)C6H17O4Pd
  5204 Pd(II)O4 (EWOSUE) (Geo)C10H8N2O4Pd
  5205 Pd(II)O4 (EWOSUE)C10H8N2O4Pd
  5206 Pd(II)N4 (BZQXPD01) (Geo)C12H10N4O4Pd
  5207 Pd(II)N4 (BZQXPD01)C12H10N4O4Pd
  5208 Pd(II)N4 (BETWEC) (Geo)C4H9N8O4Pd
  5209 Pd(II)N4 (BETWEC)C4H9N8O4Pd
  5210 Pd(II)(Ox)2(2-) (FOVMUY) (Geo)C4O8Pd
  5211 Pd(II)(Ox)2(2-) (FOVMUY)C4O8Pd
  5212 Palladium EDTA C10H12N2O8Pd
  5213 Palladium EDTA (Geo)C10H12N2O8Pd
  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


ΔHf: -322.7 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.
  
 CHARGE=-2 PULAY UHF TRIPLET PM7
Palladium EDTA
 H=-322.7 HR=PW91D
 Pd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.23372172 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.23784795 +1   91.0433249 +1    0.0000000 +0     1     2     0
  O     5.58983433 +1   24.5683797 +1  125.9045895 +1     1     2     3
  O     2.10066312 +1  103.3715701 +1  -57.2556246 +1     1     2     4
  O     2.03327001 +1   73.0992608 +1  172.5972800 +1     1     2     5
  C     1.46562010 +1   87.1127890 +1 -127.5150999 +1     3     1     2
  C     1.48227761 +1   95.1987354 +1  114.4901104 +1     3     1     7
  C     1.49752284 +1   90.4497277 +1  -20.1993932 +1     2     1     3
  C     1.57669303 +1  108.4677614 +1  -66.6166402 +1     7     3     1
  O     1.22522335 +1  117.8994222 +1 -131.5678800 +1    10     7     3
  C     1.26309611 +1  130.6796421 +1  -87.5088362 +1     5     1     2
  O     1.21973131 +1  128.3610658 +1  174.7389012 +1    12     5     1
  H     1.10751178 +1  111.7807967 +1  164.9099866 +1     8     3     1
  H     1.11349477 +1  111.1143587 +1  177.5371789 +1     9     2     1
  C     1.23543561 +1   37.5844584 +1  -12.4802907 +1     4     1     2
  O     1.23836894 +1  128.8785440 +1 -173.8904691 +1    16     4     1
  C     1.28276571 +1  122.2163793 +1   29.6430750 +1     6     1     2
  O     1.21947423 +1  125.1277168 +1  151.2353660 +1    18     6     1
  H     1.11156554 +1  109.2701518 +1  119.2143356 +1     8     3    14
  H     1.12102489 +1  105.0385100 +1  117.1893677 +1     9     2    15
  C     1.48347079 +1  112.6177696 +1  115.5227256 +1     2     1     9
  C     1.46418905 +1  121.5392065 +1  125.1266193 +1     3     1     8
  C     1.48541830 +1  119.2293026 +1  131.8781059 +1     2     1    22
  O     1.25794039 +1  112.9040413 +1 -179.1522501 +1    10     7    11
  H     1.11245944 +1  112.4894464 +1  137.3819756 +1    22     2     1
  H     1.10593631 +1  113.0189573 +1  117.4317680 +1    22     2    26
  H     1.10065802 +1  114.1109914 +1 -131.3755195 +1    23     3     1
  H     1.10665547 +1  112.4831810 +1 -123.6820935 +1    23     3    28
  H     1.10590180 +1  108.2936976 +1  -70.5900051 +1    24     2     1
  H     1.10877069 +1  108.3808129 +1  115.1317183 +1    24     2    30
  H     1.13701673 +1  106.0343675 +1  110.4082231 +1     7     3    10
  H     1.09465731 +1  115.4529928 +1  123.5394459 +1     7     3    32