Accuracy

Ru(CO)3(H2O)3(2plus) (GOZYOJ01)   5040 Ru(CO)3(H2O)3(2+) (GOZYOJ01)

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    #  Species Formula
  5030 Ru(CN)3(CO)3(-) (XIHWEQ)C6N3O3Ru
  5031 Ethylene ruthenium tetracarbonylC6H4O4Ru
  5032 Ethylene ruthenium tetracarbonyl (Geo)C6H4O4Ru
  5033 Ruthenium pentacarbonyl (Geo)C5O5Ru
  5034 Ruthenium pentacarbonylC5O5Ru
  5035 Ru(II)(H2O)6(2+) (BONPEZ) (Geo)H12O6Ru
  5036 Ru(II)(H2O)6(2+) (BONPEZ)H12O6Ru
  5037 Ru(II)(H2O)6H12O6Ru
  5038 Ru(II)(H2O)6 (Geo)H12O6Ru
  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


ΔHf: 151.3 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=2 UHF PM7
Ru(CO)3(H2O)3(2+) (GOZYOJ01)
 H=151.3 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.37300099 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.07991044 +1   91.4593754 +1    0.0000000 +0     1     2     0
  O     2.36539056 +1   89.3103452 +1 -170.8495219 +1     1     2     3
  H     0.96417607 +1  137.6005705 +1 -151.6940033 +1     2     1     3
  H     0.96552626 +1  125.6141631 +1   21.2792384 +1     4     1     2
  H     0.97044592 +1  119.7620976 +1 -143.5470807 +1     4     1     6
  O     2.34788573 +1  110.6044172 +1   65.0538416 +1     1     2     4
  H     0.96817602 +1  128.3367777 +1  -86.5020878 +1     8     1     2
  H     0.97342991 +1  117.8303273 +1  146.4241947 +1     8     1     9
  C     2.09937081 +1   72.6466721 +1 -172.9663937 +1     1     2     8
  O     1.13714206 +1  126.6083938 +1 -168.3154008 +1    11     2     1
  C     2.07997996 +1  179.6924606 +1   92.1253614 +1     1     2    11
  O     1.13813356 +1  176.2893831 +1  -31.8492357 +1    13     1     2
  O     1.13915327 +1  130.2771474 +1  168.4612326 +1     3     2     1
  H     0.97089669 +1  110.0372710 +1 -148.4916135 +1     2     1     5