Accuracy

Pd(II)N4(2plus) (KUXSIF)   5186 Pd(II)N4(2+) (KUXSIF)

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    #  Species Formula
  5176 Pd(-CH2-CH2-CH2-CH2-) (Geo)C4H8Pd
  5177 Pd(Cp)C3 (ALCPPD10) (Geo)C8H10Pd
  5178 Pd(Cp)C3 (ALCPPD10)C8H10Pd
  5179 Pd(II)C3Cl3(-) (BEHMIK) (Geo)C9H21N2Pd
  5180 Pd(II)(NH3)4H12N4Pd
  5181 Pd(II)(NH3)4 (Geo)H12N4Pd
  5182 Palladium tetracyanide (Geo)C4N4Pd
  5183 Pd(II)(CN)4(2-) (EATCPD) (Geo)C4N4Pd
  5184 Pd(II)(CN)4(2-) (EATCPD)C4N4Pd
  5185 Pd(II)N4(2+) (KUXSIF) (Geo)C8H12N4Pd
  5186 Pd(II)N4(2+) (KUXSIF) C8H12N4Pd
  5187 Pd(II)N4(2+) (BUXSIW) (Geo)C10H20N4Pd
  5188 Pd(II)(CN)2N2 (JARCEK) (Geo)C12H8N4Pd
  5189 Pd(II)(CN)2N2 (JARCEK)C12H8N4Pd
  5190 Pd(II)(NH3)6H18N6Pd
  5191 Pd(II)(NH3)6 (Geo)H18N6Pd
  5192 Palladium hydride hydroxide (Geo)H2OPd
  5193 Pd-CO (Geo)COPd
  5194 Methyl methoxy palladium(II)C2H6OPd
  5195 Methyl methoxy palladium(II) (Geo)C2H6OPd
  5196 Palladium dioxide (Geo)O2Pd


ΔHf: 443.9 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 UHF PM7
Pd(II)N4(2+) (KUXSIF)
 H=443.9 HR=PW91D
 Pd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.04801304 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.16670937 +1  179.7068323 +1    0.0000000 +0     2     1     0
  C     1.42509513 +1  179.9034907 +1  -55.1872299 +1     3     2     1
  N     2.04808632 +1   89.9225333 +1  -21.3897271 +1     1     2     3
  C     1.16678412 +1  135.0320392 +1 -179.7441995 +1     5     2     1
  C     1.42512294 +1  179.9305779 +1  -75.6497342 +1     6     5     2
  H     1.11723550 +1  112.9722587 +1  -79.6200452 +1     4     3     5
  H     1.11726361 +1  112.9442775 +1 -120.0386922 +1     4     3     8
  H     1.11720849 +1  112.9793206 +1  -56.7089108 +1     7     6     3
  H     1.11727850 +1  112.9291782 +1 -119.7352701 +1     7     6    10
  H     1.11721917 +1  112.9723142 +1 -119.8145042 +1     7     6    11
  N     2.04812075 +1   90.0544271 +1 -179.9427202 +1     1     5     2
  N     2.04806455 +1   90.0812015 +1  179.9471387 +1     1     2     5
  C     1.16669321 +1  179.7213251 +1 -157.3216468 +1    13     1     5
  C     1.16675176 +1  135.1283561 +1 -179.3513087 +1    14     2     1
  C     1.42509491 +1  179.9384393 +1   76.4665445 +1    15    13    14
  C     1.42506718 +1  179.9427436 +1   75.9524174 +1    16    14    13
  H     1.11714998 +1  112.9874852 +1   79.2369637 +1    17    15    14
  H     1.11725425 +1  112.9508268 +1  120.0827141 +1    17    15    19
  H     1.11719018 +1  112.9891374 +1   78.7192126 +1    18    16    15
  H     1.11728262 +1  112.9456763 +1  120.0390656 +1    18    16    21
  H     1.11715728 +1  112.9625470 +1  119.6090718 +1    18    16    22
  H     1.11721925 +1  112.9654937 +1 -119.5912246 +1     4     3     9
  H     1.11718193 +1  112.9569371 +1  119.5914902 +1    17    15    20