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

methyl palladium fluoride   5216 Methyl palladium fluoride

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    #  Species Formula
  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 EDTAC10H12N2O8Pd
  5213 Palladium EDTA (Geo)C10H12N2O8Pd
  5214 Pd-F (doublet sigma(+)) (Geo)FPd
  5215 Palladium fluoride hydride (Geo)HFPd
  5216 Methyl palladium fluoride CH3FPd
  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
  5223 Pd(II)S4 (LESSIL) (Geo)C4H6N4S4Pd
  5224 Pd(II)S4 (LESSIL)C4H6N4S4Pd
  5225 Pd(II)S2N2 (BEWKAP) (Geo)C10H20N4S4Pd
  5226 Pd(II)S2N2 (BEWKAP)C10H20N4S4Pd


ΔHf: 2.7 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.
Dipole: 4.6 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.
I.P.: 6.0 eV,     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.
  
 SHIFT=80 PULAY PM7
Methyl palladium fluoride
 H=2.73 HR=PW91D D=4.63 DR=PW91D I=5.97 IR=PW91D
 Pd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.94172024 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     1.76999459 +1  179.9968282 +1    0.0000000 +0     1     2     0
  H     1.07648808 +1  120.9940525 +1   88.8646620 +1     2     1     3
  H     1.07627961 +1  120.9625089 +1  151.9603115 +1     2     1     4
  H     1.16247547 +1   70.0915522 +1  103.8732322 +1     2     1     5