Accuracy

Ru(III)(Ox)3(3-) (DUKNOM)   5049 Ru(III)(Ox)3(3-) (DUKNOM)

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    #  Species Formula
  5039 Ru(CO)3(H2O)3(2+) (GOZYOJ01) (Geo)C3H6O6Ru
  5040 Ru(CO)3(H2O)3(2+) (GOZYOJ01)C3H6O6Ru
  5041 Ru(Acac)2.2H2OC10H18O6Ru
  5042 Ru(Acac)2.2H2O (Geo)C10H18O6Ru
  5043 Ru(III)O6 (ACACRU) (Geo)C15H21O6Ru
  5044 Ru(III)O6 (ACACRU)C15H21O6Ru
  5045 Ru(C4H4N2COO)2(H2O)2C10H10N4O6Ru
  5046 Ru(C4H4N2COO)2(H2O)2 (Geo)C10H10N4O6Ru
  5047 Ru(NO2)4(CO)(H2O)(2+) (ILEVOK) (Geo)CH2N4O10Ru
  5048 Ru(III)(Ox)3(3-) (DUKNOM) (Geo)C6O12Ru
  5049 Ru(III)(Ox)3(3-) (DUKNOM) C6O12Ru
  5050 Ruthenium(I) fluoride (Geo)FRu
  5051 Ruthenium(I) fluorideFRu
  5052 Ruthenium(IV) oxide difluoride (Geo)OF2Ru
  5053 Ruthenium(IV) oxide difluorideOF2Ru
  5054 Ruthenium(III) trifluoride (Geo)F3Ru
  5055 Ruthenium(III) trifluorideF3Ru
  5056 Ru(III)F6 2T2gF6Ru
  5057 Ru(Cp)(CO)CP (CIMXAX) (Geo)C20H27O2PRu
  5058 Ru(CO)4(PEt3)C10H15O4PRu
  5059 Ru(CO)4(PEt3) (Geo)C10H15O4PRu


ΔHf: -479.3 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.
  
 CHARGE=-3 UHF RELSCF=50 PM7
Ru(III)(Ox)3(3-) (DUKNOM)
 H=-479.3 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.31086344 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.25495636 +1   64.4975798 +1    0.0000000 +0     1     2     0
  O     2.22645161 +1  152.4793447 +1   -5.3437499 +1     2     1     3
  O     2.22268032 +1  154.1879106 +1   16.2172073 +1     3     1     2
  O     2.28357262 +1  115.9243847 +1 -179.9498647 +1     1     3     2
  O     2.28841943 +1  114.7066191 +1  -46.7364018 +1     1     2     4
  O     2.22080454 +1  151.7482668 +1   12.5736048 +1     6     1     7
  O     2.22102655 +1  151.4125111 +1 -165.9257878 +1     7     1     2
  O     2.25929584 +1  115.4007086 +1 -138.3099405 +1     1     2     7
  O     2.30750804 +1   65.3572278 +1  -41.9844154 +1     1     2    10
  O     2.22301781 +1  154.2128759 +1  -27.5379599 +1    10     1     2
  O     2.22607580 +1  152.7486399 +1  132.9788144 +1    11     1     2
  C     1.22620942 +1   26.9274392 +1    1.1697998 +1     4     2     1
  C     1.22409548 +1   27.4029059 +1  -15.5119228 +1     5     3     1
  C     1.22680592 +1   27.3100841 +1  -16.7310152 +1     8     6     1
  C     1.22680484 +1   27.3007907 +1  -17.6625362 +1     9     7     1
  C     1.22438585 +1   27.3758261 +1  -14.1787414 +1    12    10     1
  C     1.22608416 +1   26.9570750 +1    1.0725040 +1    13    11     1