Accuracy

Pd(Cp)C3 (ALCPPD10)   5178 Pd(Cp)C3 (ALCPPD10)

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    #  Species Formula
  5168 Pd-H (doublet sigma(+)) (Geo)HPd
  5169 Palladium dihydride (Geo)H2Pd
  5170 Methyl palladium cation (Geo)CH3Pd
  5171 Methyl palladium (Geo)CH3Pd
  5172 Methyl palladium hydride (Geo)CH4Pd
  5173 Pd(C2H2) cation (Geo)C2H2Pd
  5174 Dimethyl palladium, cation (Geo)C2H6Pd
  5175 Dimethyl palladium (Geo)C2H6Pd
  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


ΔHf: 69.5 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.
  
 UHF PM7
Pd(Cp)C3 (ALCPPD10)
 H=69.5 HR=PW91D
 Pd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.17180312 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.08037546 +1  111.1459908 +1    0.0000000 +0     1     2     0
  C     2.14331486 +1   65.1366479 +1 -144.4768343 +1     1     2     3
  C     1.43349973 +1   71.8970728 +1  -80.1277413 +1     4     1     2
  C     1.39966311 +1   74.4475340 +1  123.5158944 +1     3     1     2
  C     1.40024665 +1  117.3933588 +1   46.3005650 +1     6     3     1
  H     2.23405599 +1  130.5008051 +1   64.6443913 +1     5     4     1
  H     1.07107960 +1  131.6599496 +1  -15.0178410 +1     2     1     3
  H     2.24309773 +1   85.8609083 +1  135.1570522 +1     4     1     5
  H     1.07220723 +1  133.7085246 +1  102.5217267 +1     4     1    10
  H     1.07105079 +1  125.7216865 +1  168.8912799 +1     5     4     8
  H     1.06834470 +1  140.2482015 +1 -125.9588060 +1     3     1     6
  H     1.12641188 +1   70.5683410 +1 -104.7215886 +1     3     1    13
  H     1.08808516 +1  121.3373804 +1 -179.3355588 +1     6     3     7
  H     1.06807317 +1  124.5624941 +1  172.3563451 +1     7     6     3
  H     1.12596142 +1  119.0293870 +1 -161.7834989 +1     7     6    16
  C     1.07155973 +1   31.2647469 +1  -10.7784862 +1     8     5     4
  C     1.07091418 +1   31.9424016 +1  -48.2175551 +1    10     4     1