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

Rh2C12Br2 (RHBRAL)   5167 Rh2C12Br2 (RHBRAL)

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    #  Species Formula
  5157 Rhodium(V) tetrabromide, cation (Geo)Br4Rh
  5158 Rhodium(V) tetrabromide, cationBr4Rh
  5159 Rh2(CO)8C8O8Rh2
  5160 Rh2(CO)8 (Geo)C8O8Rh2
  5161 Rh2Cl2C4 (FUZBEH01) (Geo)C4O4Cl2Rh2
  5162 Rh2Cl2C4 (FUZBEH01)C4O4Cl2Rh2
  5163 Trichloro-bis((pentamethylcyclopentadienyl) rhodium(iii)) (Geo)C20H30Cl3Rh2
  5164 Rh2(Cp)2CO2Br (MLDRHB10) (Geo)C13H13O2BrRh2
  5165 Rh2(Cp)2CO2Br (MLDRHB10)C13H13O2BrRh2
  5166 Rh2C12Br2 (RHBRAL) (Geo)C12H20Br2Rh2
  5167 Rh2C12Br2 (RHBRAL) C12H20Br2Rh2
  5168 Palladium, atomPd
  5169 Pd-H(+) (singlet sigma(+)) (Geo)HPd
  5170 Pd-H (doublet sigma(+)) (Geo)HPd
  5171 Palladium dihydride (Geo)H2Pd
  5172 Methyl palladium cation (Geo)CH3Pd
  5173 Methyl palladium (Geo)CH3Pd
  5174 Methyl palladium hydride (Geo)CH4Pd
  5175 Pd(C2H2) cation (Geo)C2H2Pd
  5176 Dimethyl palladium, cation (Geo)C2H6Pd
  5177 Dimethyl palladium (Geo)C2H6Pd


ΔHf: 94.2 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
Rh2C12Br2 (RHBRAL)
 H=94.2 HR=PW91D
 Rh     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Rh     3.20325447 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.83589288 +1   46.3852883 +1    0.0000000 +0     1     2     0
  C     2.36139253 +1  136.1888868 +1    2.2993087 +1     1     2     3
  C     2.63105881 +1   93.8886408 +1   86.1657230 +1     1     2     4
  C     1.33863016 +1  110.1446294 +1  -44.4302743 +1     5     1     2
 Br     2.80813227 +1   46.4606883 +1  145.2760047 +1     2     1     3
  C     2.37497280 +1  119.2425634 +1   65.4387234 +1     2     1     7
  C     1.36083305 +1   68.5786043 +1  154.5166714 +1     8     2     1
  C     1.44867346 +1  119.3565446 +1  -45.9235728 +1     9     8     2
  C     1.99546372 +1  117.3919676 +1 -139.9841380 +1     2     1     8
  C     1.46735869 +1   99.5265003 +1  110.5683475 +1    11     2     1
  C     1.33819876 +1  122.9330409 +1 -100.3284382 +1    12    11     2
  H     1.09354030 +1   85.3099138 +1  -60.4282426 +1     4     1     2
  H     1.08223726 +1  125.4675071 +1  113.7143130 +1     4     1    14
  H     2.14778315 +1   84.2187821 +1   94.4664161 +1     4     1    15
  H     2.72175393 +1   82.9191821 +1  -57.5004855 +1    14     4     1
  H     1.81518597 +1  113.4642447 +1   19.6417991 +1    17    14     4
  H     2.19371124 +1   62.8295924 +1  143.5447078 +1     5     1     6
  H     1.81494819 +1   65.2182301 +1  -75.7906374 +1    19     5     1
  H     1.09255643 +1  107.6156508 +1   82.4283424 +1     5     1    19
  H     1.07874408 +1  123.6481001 +1 -125.4416808 +1     6     5     1
  H     1.08116289 +1  123.3493764 +1  178.7000787 +1     6     5    22
  H     1.08234867 +1  125.7110312 +1  115.3309123 +1     8     2     9
  H     1.08988606 +1   85.4234679 +1  113.8480693 +1     8     2    24
  H     1.09339852 +1  121.5830496 +1  169.6073683 +1     9     8    10
  H     1.08897599 +1  119.6025326 +1  165.9399234 +1    10     9     8
  H     1.09562681 +1  120.2940374 +1  146.2054452 +1    10     9    27
  H     1.10297077 +1  105.4338427 +1 -119.9556140 +1    11     2    12
  H     1.09733014 +1  106.3839199 +1 -118.5260876 +1    11     2    29
  H     1.09235087 +1  116.1262644 +1 -179.3724319 +1    12    11    13
  H     1.08152481 +1  123.6097761 +1    0.1491894 +1    13    12    11
  H     1.07901231 +1  123.4885775 +1  178.9361871 +1    13    12    32
  C     1.09760974 +1   79.7430153 +1    0.3420358 +1    17    14    18
  C     1.09234392 +1   32.5914724 +1   51.3078129 +1    16     4     1
  C     1.09599296 +1   36.5533660 +1   25.7315182 +1    19     5    20