Accuracy

ru2(c8h8)(co)6r   5103 Ru2(C8H8)(CO)6 (Geo)

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    #  Species Formula
  5093 Ru(Cp)(CO)2Br (BUPNOP) (Geo)C7H5O2BrRu
  5094 Ru(Cp)(CO)2Br (BUPNOP)C7H5O2BrRu
  5095 Ruthenium(IV) oxide dibromide (Geo)OBr2Ru
  5096 Ruthenium(IV) oxide dibromideOBr2Ru
  5097 RuN2(CO)2Br2 (TAWVOC) (Geo)C12H8N2O2Br2Ru
  5098 RuN2(CO)2Br2 (TAWVOC)C12H8N2O2Br2Ru
  5099 Ru(III)N3Br3 (PIDNAR) (Geo)C2H8N3OBr3Ru
  5100 Ru(III)N3Br3 (PIDNAR)C2H8N3OBr3Ru
  5101 Ruthenium, dimer (Geo)Ru2
  5102 Ruthenium, dimerRu2
  5103 Ru2(C8H8)(CO)6 (Geo) C14H8O6Ru2
  5104 Ru2(CO)8 dianion (Geo)C8O8Ru2
  5105 Ru2(CO)8 dianionC8O8Ru2
  5106 Rhodium, cationRh
  5107 Rhodium, atomRh
  5108 Rhodium(III) hexacyanide (Geo)C6N6Rh
  5109 Rhodium(III) hexacyanideC6N6Rh
  5110 Rh(III)N6(3+) (CRHENC) (Geo)C6H24N6Rh
  5111 Rh(III)N6(3+) (CRHENC)C6H24N6Rh
  5112 Rh(III)N6(3+) (VENYAO) (Geo)C12H18N6Rh
  5113 Rh(III)N6(3+) (VENYAO)C12H18N6Rh


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.
  
 PULAY SHIFT=80 PM7
Ru2(C8H8)(CO)6
 <Ru-C> GR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.23477000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.46058168 +1   63.7938965 +1    0.0000000 +0     2     1     0
  C     1.40071802 +1  122.1294067 +1  -70.9654437 +1     3     2     1
  C     1.33933566 +1  142.2826047 +1 -113.6622857 +1     2     1     3
  C     1.46875546 +1  126.6369106 +1   79.3329420 +1     5     2     1
  C     1.45354313 +1  116.3809189 +1  -84.2541299 +1     6     5     2
  C     1.41470478 +1  119.6198807 +1   70.7346149 +1     7     6     5
  C     1.43252183 +1  125.6150522 +1   12.6067102 +1     8     7     6
  H     1.15484594 +1   67.1326772 +1  133.6715684 +1     2     1     3
  H     1.09142180 +1  116.9917635 +1  115.6464177 +1     3     2     1
  H     1.10973403 +1  114.7219455 +1  168.0271062 +1     4     3     2
  H     1.09736171 +1  120.4591711 +1  -96.0278858 +1     5     2     1
  H     1.10250023 +1  112.2960422 +1  139.6369155 +1     6     5     2
  H     1.09199830 +1  120.0380489 +1 -103.0284807 +1     7     6     5
  H     1.10053785 +1  117.2360895 +1 -174.3046163 +1     8     7     6
  H     1.11450656 +1  110.3057356 +1  156.7833696 +1     9     8     7
  C     2.60165393 +1   90.6488031 +1 -161.6440850 +1    14     6     5
  C     2.41720421 +1  110.7561025 +1    8.5012969 +1    18    14     6
  C     2.56555170 +1   72.2119264 +1   52.3100279 +1    18    14     6
  O     1.17676997 +1  131.2321277 +1  105.7711056 +1    20    18    14
  O     1.17998557 +1  129.1341311 +1 -174.4996654 +1    19    18    14
  O     1.15891533 +1  106.2345340 +1 -168.1384380 +1    18    14     6
 Ru     1.55097590 +1   44.9779290 +1  -83.2687673 +1    20    18    14
  C     1.97854713 +1  102.3156839 +1  -63.6593652 +1     1     2     3
  C     1.97978069 +1   81.2389995 +1  124.0126084 +1     1     2     3
  C     1.92876237 +1  161.7637367 +1  174.9273916 +1     1     2     3
  O     1.15235595 +1  177.9661463 +1   -6.9602861 +1    25     1     2
  O     1.15305510 +1  179.3282811 +1   66.8747257 +1    26     1     2
  O     1.16070338 +1  177.9146642 +1  -21.3364260 +1    27     1     2