Accuracy

Rh2(Cp)2CO2Br (MLDRHB10)   5163 Rh2(Cp)2CO2Br (MLDRHB10)

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    #  Species Formula
  5153 Rhodium(V) oxide dibromide, cation (Geo)OBr2Rh
  5154 Rhodium(V) oxide dibromide, cationOBr2Rh
  5155 Rhodium(V) tetrabromide, cation (Geo)Br4Rh
  5156 Rhodium(V) tetrabromide, cationBr4Rh
  5157 Rh2(CO)8C8O8Rh2
  5158 Rh2(CO)8 (Geo)C8O8Rh2
  5159 Rh2Cl2C4 (FUZBEH01) (Geo)C4O4Cl2Rh2
  5160 Rh2Cl2C4 (FUZBEH01)C4O4Cl2Rh2
  5161 Trichloro-bis((pentamethylcyclopentadienyl) rhodium(iii)) (Geo)C20H30Cl3Rh2
  5162 Rh2(Cp)2CO2Br (MLDRHB10) (Geo)C13H13O2BrRh2
  5163 Rh2(Cp)2CO2Br (MLDRHB10) C13H13O2BrRh2
  5164 Rh2C12Br2 (RHBRAL) (Geo)C12H20Br2Rh2
  5165 Rh2C12Br2 (RHBRAL)C12H20Br2Rh2
  5166 Palladium, atomPd
  5167 Pd-H(+) (singlet sigma(+)) (Geo)HPd
  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


ΔHf: 47.7 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.
  
 UHF PM7
Rh2(Cp)2CO2Br (MLDRHB10)
 H=47.7 HR=PW91D
 Rh     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Rh     2.92101822 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br    12.18957977 +1   77.2897501 +1    0.0000000 +0     1     2     0
  C     2.19364984 +1   41.2556780 +1   13.6502924 +1     2     1     3
  O     1.15387646 +1  108.9358355 +1  137.1369829 +1     4     2     1
  C     1.99929978 +1  103.2559173 +1  -92.9382018 +1     2     1     4
  C     8.70145031 +1   84.3433325 +1    3.0187006 +1     1     2     3
  C     1.47299462 +1  118.5934037 +1  105.4256861 +1     7     1     2
  C     1.35171409 +1  109.3080650 +1 -133.6813271 +1     8     7     1
  C     2.10997356 +1  154.3293318 +1  137.6272529 +1     2     1     6
  C     1.47791901 +1   99.5533940 +1   56.6979273 +1    10     2     4
  C     1.40342455 +1  108.7185941 +1   73.5511179 +1    11    10     2
  C     2.28078917 +1   34.5892118 +1  152.1475763 +1     2     1     5
  C     1.35172999 +1  114.4702917 +1 -131.4000290 +1     7     1     8
  C     1.50867290 +1  109.0413361 +1    0.5910455 +1     9     8     7
  C     1.43334830 +1   70.2518598 +1  104.4305519 +1    10     2    11
  C     1.40264997 +1  109.0159795 +1   -2.2444732 +1    12    11    10
  O     1.15481367 +1   99.9664753 +1  178.7802347 +1    13     2     1
  H     1.08791515 +1  106.1431803 +1  119.2188464 +1     6     2     1
  H     1.08737260 +1  106.6715283 +1  121.7839682 +1     6     2    19
  H     1.09405298 +1  103.2849378 +1  119.2585745 +1     6     2    20
  H     1.07400710 +1   39.8489227 +1 -120.8211368 +1     7     1    14
  H     1.07361616 +1  122.6112706 +1 -179.8402157 +1     8     7     9
  H     1.07137499 +1  129.0098448 +1  179.7283996 +1     9     8    15
  H     1.08165794 +1  112.5496605 +1  123.5664090 +1    10     2    16
  H     1.07131505 +1  123.9067071 +1 -179.1679071 +1    11    10    12
  H     1.07449872 +1  125.3973207 +1 -178.3003577 +1    12    11    17
  H     1.07155600 +1  128.9865794 +1  -44.5461970 +1    14     7     1
  H     1.10600187 +1  113.6234977 +1  122.7092518 +1    15     9     8
  H     1.08188018 +1  127.6005118 +1  103.4687788 +1    16    10     2
  H     1.07137225 +1  127.4811513 +1 -177.6603870 +1    17    12    11