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

Ru(III)N3Br3 (PIDNAR)   5102 Ru(III)N3Br3 (PIDNAR)

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    #  Species Formula
  5092 Ru(III)Cl6(3-) (YOJBUU01)Cl6Ru
  5093 Ruthenium(I) bromide (Geo)BrRu
  5094 Ruthenium(I) bromideBrRu
  5095 Ru(Cp)(CO)2Br (BUPNOP) (Geo)C7H5O2BrRu
  5096 Ru(Cp)(CO)2Br (BUPNOP)C7H5O2BrRu
  5097 Ruthenium(IV) oxide dibromide (Geo)OBr2Ru
  5098 Ruthenium(IV) oxide dibromideOBr2Ru
  5099 RuN2(CO)2Br2 (TAWVOC) (Geo)C12H8N2O2Br2Ru
  5100 RuN2(CO)2Br2 (TAWVOC)C12H8N2O2Br2Ru
  5101 Ru(III)N3Br3 (PIDNAR) (Geo)C2H8N3OBr3Ru
  5102 Ru(III)N3Br3 (PIDNAR) C2H8N3OBr3Ru
  5103 Ruthenium, dimer (Geo)Ru2
  5104 Ruthenium, dimerRu2
  5105 Ru2(C8H8)(CO)6 (Geo)C14H8O6Ru2
  5106 Ru2(CO)8 dianion (Geo)C8O8Ru2
  5107 Ru2(CO)8 dianionC8O8Ru2
  5108 Rhodium, cationRh
  5109 Rhodium, atomRh
  5110 Rhodium(III) hexacyanide (Geo)C6N6Rh
  5111 Rhodium(III) hexacyanideC6N6Rh
  5112 Rh(III)N6(3+) (CRHENC) (Geo)C6H24N6Rh


ΔHf: -73.8 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
Ru(III)N3Br3 (PIDNAR)
 H=-73.8 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.65124534 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.62294575 +1  106.9542494 +1    0.0000000 +0     1     2     0
  N     2.22924712 +1   84.9342271 +1   86.4065132 +1     1     2     3
  N     1.88098221 +1   92.0286378 +1 -173.3393917 +1     1     2     4
  C     1.49228418 +1  109.2331868 +1   69.0910883 +1     4     1     2
  C     1.54610392 +1  108.7554248 +1   35.4524456 +1     6     4     1
  H     1.02290469 +1  105.5239696 +1 -120.4013516 +1     4     1     6
  H     1.01978612 +1  110.1528506 +1 -116.4475279 +1     4     1     8
  H     2.09473299 +1  105.5414574 +1  -90.1209264 +1     7     6     4
  H     1.66033920 +1   66.5761241 +1  133.6500591 +1    10     7     6
  H     1.11673103 +1  109.2379738 +1 -120.5224969 +1     6     4     7
  H     1.11144717 +1  111.7733878 +1 -117.9230972 +1     6     4    12
  H     1.11975782 +1  109.8785949 +1  146.9810910 +1     7     6    10
  H     1.11063954 +1  109.7527190 +1  117.2808078 +1     7     6    14
 Br     2.66292835 +1  167.5219275 +1 -139.9474426 +1     1     2     5
  O     1.18042811 +1  125.3878497 +1 -179.9619188 +1     5     2     1
  N     1.01416710 +1   41.1938440 +1  -31.9445253 +1    10     7    11