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

pd2(cp)2(co)2r   5275 Pd2(Cp)2(CO)2 (Geo)

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    #  Species Formula
  5265 PdC2Br2 (AMIPER) (Geo)C9H12N4Br2Pd
  5266 PdC2Br2 (AMIPER)C9H12N4Br2Pd
  5267 Pd(II)(CO)Br3(-) (KATPIE) (Geo)COBr3Pd
  5268 Pd(II)(CO)Br3(-) (KATPIE)COBr3Pd
  5269 Palladium tetrabromide (Geo)Br4Pd
  5270 Palladium(II) tetrabromideBr4Pd
  5271 Pd(II)Br4(2-) (FETHOB) (Geo)Br4Pd
  5272 Pd(II)Br4(2-) (FETHOB)Br4Pd
  5273 Palladium(II) tetrabromide (Geo)Br4Pd
  5274 Pd2(Cp)2(CO)2C12H10O2Pd2
  5275 Pd2(Cp)2(CO)2 (Geo) C12H10O2Pd2
  5276 pi-Allyl palladium chloride dimer (Geo)C6H10Cl2Pd2
  5277 pi-Allyl palladium chloride dimerC6H10Cl2Pd2
  5278 Silver, cationAg
  5279 Silver, atomAg
  5280 AgH, cation (Geo)HAg
  5281 Silver, anionAg
  5282 AgH (Geo)HAg
  5283 Silver hydrideHAg
  5284 Ag(i)C6 (AMIXEZ) (Geo)C6H12Ag
  5285 Ag(i)-pi-C (OCDAGB) (Geo)C16H24Ag


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 PULAY PM7
Pd2(Cp)2(CO)2
 <Pd-Pd> <Pd-C(C=O)><Pd-Pd-C> <C=O><><> <Pd-C> GR=PW91D
 Pd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Pd     2.75236400 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.04140500 +1   47.6728390 +1    0.0000000 +0     2     1     0
  O     1.18306300 +1  132.9741134 +1 -179.8542616 +1     3     2     1
  C     2.41192300 +1  145.7983602 +1  -51.9524501 +1     1     2     3
  C     1.44334406 +1   65.0124467 +1  108.4865320 +1     5     1     2
  C     2.14370158 +1   43.0970050 +1 -125.8670576 +1     1     2     5
  C     1.43799492 +1  108.6656079 +1   63.7616057 +1     6     5     1
  C     1.43265186 +1  107.2912706 +1   -8.7303891 +1     8     6     5
  C     1.42051308 +1   67.0984817 +1  122.6667958 +1     5     1     6
  O     1.17211589 +1   95.5515434 +1  179.2967396 +1     7     1     2
  H     1.06867508 +1  132.8645911 +1  120.1781419 +1     5     1    10
  H     1.07204786 +1  125.9244617 +1  171.0574825 +1     9     8     6
  H     1.07353713 +1  124.5641649 +1  164.0150693 +1     6     5     8
  H     1.06970079 +1  126.1818971 +1  173.6548718 +1     8     6     9
  C     2.18733824 +1  148.3034062 +1 -133.3591376 +1     2     1     3
  C     1.42991318 +1   71.3001543 +1  111.8853681 +1    16     2     1
  C     1.43943597 +1  107.9377876 +1   59.0601814 +1    17    16     2
  C     1.43999550 +1  107.8604701 +1    3.9920058 +1    18    17    16
  C     1.43077466 +1  107.8773914 +1   -4.2769470 +1    19    18    17
  H     1.07067768 +1  131.6228105 +1 -121.4815507 +1    16     2    17
  H     1.06997284 +1  125.6627543 +1  173.5484136 +1    19    18    20
  H     1.07020877 +1  126.0279179 +1  173.3367087 +1    17    16    18
  H     1.07224366 +1  125.2383080 +1  165.5960052 +1    18    17    19
  H     1.07075281 +1  125.5586727 +1  172.4536114 +1    20    19    18
  H     1.07313969 +1  125.8106326 +1  130.2385790 +1    10     5     1