Accuracy

Ru(II)(C6H6)(H2O)3(2plus) (GAWTED)   5026 Ru(II)(C6H6)(H2O)3(2+) (GAWTED)

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    #  Species Formula
  5016 Ru(II)(NH3)6H18N6Ru
  5017 Ru(II)(NH3)6 (Geo)H18N6Ru
  5018 Ru(III)N6(3+) (NEFYAY) (Geo)C5H20N6Ru
  5019 Ru(III)N6(3+) (NEFYAY)C5H20N6Ru
  5020 Ru(III)(CN)6 2T2gC6N6Ru
  5021 Ru(II)N6(2+) (VIYMIZ) (Geo)C12H18N6Ru
  5022 Ru(II)N6(2+) (VIYMIZ)C12H18N6Ru
  5023 [Ru(NH3)5H2O]++ (Geo)H17N5ORu
  5024 Methyl ruthenium(III) dihydroxide (Geo)CH5O2Ru
  5025 Ru(II)(C6H6)(H2O)3(2+) (GAWTED) (Geo)C6H12O3Ru
  5026 Ru(II)(C6H6)(H2O)3(2+) (GAWTED) C6H12O3Ru
  5027 Ru(III)O3N3(2+) (GOKBIR) (Geo)C5H18N3O3Ru
  5028 Ru(III)O3N3(2+) (GOKBIR)C5H18N3O3Ru
  5029 Ru(CN)3(CO)3(-) (XIHWEQ) (Geo)C6N3O3Ru
  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


ΔHf: 267.8 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.
  
 CHARGE=2 UHF PULAY PM7
Ru(II)(C6H6)(H2O)3(2+) (GAWTED)
 H=267.8 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.28560864 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.27267430 +1   63.3700176 +1    0.0000000 +0     1     2     0
  O     2.28182036 +1   63.3890097 +1   72.1106922 +1     1     2     3
  C     2.27492219 +1  107.4322818 +1  163.8506543 +1     1     2     4
  C     1.41129850 +1   71.8678623 +1  -94.8233403 +1     5     1     2
  C     1.41403230 +1  120.2745789 +1  -53.1859197 +1     6     5     1
  C     1.42703130 +1  119.2179179 +1   -5.4628729 +1     7     6     5
  C     1.39706122 +1  120.3157928 +1    5.4274993 +1     8     7     6
  C     1.41448180 +1   70.3434642 +1 -132.7711212 +1     5     1     6
  H     0.98254248 +1  105.0206540 +1  164.4512406 +1     2     1     3
  H     0.96989054 +1  138.8492731 +1 -142.2070831 +1     2     1    11
  H     0.96809061 +1  139.9929065 +1   97.1377854 +1     3     1     2
  H     0.98490125 +1  101.5904737 +1  138.5869923 +1     3     1    13
  H     0.96823518 +1  140.5848487 +1   24.2412820 +1     4     1     2
  H     0.98644851 +1   99.1951281 +1  133.4267436 +1     4     1    15
  H     1.10794810 +1  136.6660443 +1 -112.5823338 +1     5     1    10
  H     1.10775817 +1  119.7170291 +1 -172.9535559 +1     6     5     7
  H     1.10620905 +1  120.0145369 +1 -166.7408107 +1     7     6     8
  H     1.10761768 +1  119.0488474 +1 -172.9852195 +1     8     7     9
  H     1.10805061 +1  120.3474072 +1 -173.2023068 +1     9     8     7
  H     1.10594725 +1  119.9094597 +1 -133.8482586 +1    10     5     1