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

Ru(III)(Ox)3(3-) (DUKNOM)   5051 Ru(III)(Ox)3(3-) (DUKNOM)

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    #  Species Formula
  5041 Ru(CO)3(H2O)3(2+) (GOZYOJ01) (Geo)C3H6O6Ru
  5042 Ru(CO)3(H2O)3(2+) (GOZYOJ01)C3H6O6Ru
  5043 Ru(Acac)2.2H2OC10H18O6Ru
  5044 Ru(Acac)2.2H2O (Geo)C10H18O6Ru
  5045 Ru(III)O6 (ACACRU) (Geo)C15H21O6Ru
  5046 Ru(III)O6 (ACACRU)C15H21O6Ru
  5047 Ru(C4H4N2COO)2(H2O)2C10H10N4O6Ru
  5048 Ru(C4H4N2COO)2(H2O)2 (Geo)C10H10N4O6Ru
  5049 Ru(NO2)4(CO)(H2O)(2+) (ILEVOK) (Geo)CH2N4O10Ru
  5050 Ru(III)(Ox)3(3-) (DUKNOM) (Geo)C6O12Ru
  5051 Ru(III)(Ox)3(3-) (DUKNOM) C6O12Ru
  5052 Ruthenium(I) fluoride (Geo)FRu
  5053 Ruthenium(I) fluorideFRu
  5054 Ruthenium(IV) oxide difluoride (Geo)OF2Ru
  5055 Ruthenium(IV) oxide difluorideOF2Ru
  5056 Ruthenium(III) trifluoride (Geo)F3Ru
  5057 Ruthenium(III) trifluorideF3Ru
  5058 Ru(III)F6 2T2gF6Ru
  5059 Ru(Cp)(CO)CP (CIMXAX) (Geo)C20H27O2PRu
  5060 Ru(CO)4(PEt3)C10H15O4PRu
  5061 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