Accuracy

pdcl2(mecn)2   5237 PdCl2(MeCN)2

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    #  Species Formula
  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
  5235 Pd(II)N2Cl2 (FEQCOT) (Geo)C4H6N2Cl2Pd
  5236 Pd(II)N2Cl2 (FEQCOT)C4H6N2Cl2Pd
  5237 PdCl2(MeCN)2 C4H6N2Cl2Pd
  5238 PdCl2(MeCN)2 (Geo)C4H6N2Cl2Pd
  5239 Pd(II)N2Cl2 (AMBUPD) (Geo)C4H12N2Cl2Pd
  5240 Pd(II)N2Cl2 (AMBUPD)C4H12N2Cl2Pd
  5241 Pd(II)N2Cl2 (COGYEC) (Geo)C4H12N2Cl2Pd
  5242 Pd(II)Cl2N2 (BUQRUA) (Geo)C16H24N4Cl2Pd
  5243 Pd(II)C2Cl2 (BATTIZ) (Geo)C11H10N2O2Cl2Pd
  5244 Pd(II)C2Cl2 (BATTIZ)C11H10N2O2Cl2Pd
  5245 cis-Pd(PH3)2Cl2 (Geo)H6P2Cl2Pd
  5246 trans-Pd(PH3)2Cl2 (Geo)H6P2Cl2Pd
  5247 cis-Pd(PPh3)2Cl2C36H30P2Cl2Pd


ΔHf: -3.8 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dipole: 11.3 Debye,     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.
  
 PULAY SHIFT=80 PM7
PdCl2(MeCN)2
 HR=NIST H=-3.8 D=11.32 DR=PW91D
 Pd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.04152254 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.04111863 +1  100.4762978 +1    0.0000000 +0     1     2     0
 Cl     2.20573285 +1   79.2267729 +1 -179.9022150 +1     1     3     2
 Cl     2.20551196 +1   79.2102398 +1  179.8800233 +1     1     2     3
  C     1.16692847 +1  178.2666224 +1 -178.0538527 +1     2     1     3
  C     1.16693362 +1  178.0541145 +1  179.7011983 +1     3     1     2
  C     1.43053697 +1  178.8621859 +1 -178.6769696 +1     6     1     3
  C     1.43039552 +1  178.7200558 +1  179.8738397 +1     7     1     2
  H     1.11127102 +1  111.6509779 +1   40.8409657 +1     8     6     1
  H     1.10834500 +1  112.2678457 +1  119.6053160 +1     8     6    10
  H     1.10958962 +1  112.2309155 +1  120.5482289 +1     8     6    11
  H     1.10849896 +1  112.4144640 +1  122.3467794 +1     9     7     1
  H     1.10854724 +1  112.4362793 +1  121.1645915 +1     9     7    13
  H     1.11239428 +1  111.2882566 +1  119.4264287 +1     9     7    14