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

ru(ii)(h2o)6   5039 Ru(II)(H2O)6

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    #  Species Formula
  5029 Ru(III)O3N3(2+) (GOKBIR) (Geo)C5H18N3O3Ru
  5030 Ru(III)O3N3(2+) (GOKBIR)C5H18N3O3Ru
  5031 Ru(CN)3(CO)3(-) (XIHWEQ) (Geo)C6N3O3Ru
  5032 Ru(CN)3(CO)3(-) (XIHWEQ)C6N3O3Ru
  5033 Ethylene ruthenium tetracarbonylC6H4O4Ru
  5034 Ethylene ruthenium tetracarbonyl (Geo)C6H4O4Ru
  5035 Ruthenium pentacarbonyl (Geo)C5O5Ru
  5036 Ruthenium pentacarbonylC5O5Ru
  5037 Ru(II)(H2O)6(2+) (BONPEZ) (Geo)H12O6Ru
  5038 Ru(II)(H2O)6(2+) (BONPEZ)H12O6Ru
  5039 Ru(II)(H2O)6 H12O6Ru
  5040 Ru(II)(H2O)6 (Geo)H12O6Ru
  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


ΔHf: 95.5 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.
  
 SYMMETRY UHF CHARGE=2 QUINTET RELSCF=50 PULAY PM7
Ru(II)(H2O)6
 H=95.5 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.49127225 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.49127225 +0   90.0000000 +0    0.0000000 +0     1     2     0
  O     2.49127225 +0   90.0000000 +0   90.0000000 +0     1     2     3
  O     2.49127225 +0   90.0000000 +0   90.0000000 +0     1     2     4
  O     2.49127225 +0   90.0000000 +0   90.0000000 +0     1     2     5
  O     2.49127225 +0   90.0000000 +0 -180.0000000 +0     1     6     2
  H     0.97527737 +1  127.5104016 +1    0.0000000 +0     2     1     3
  H     0.97527737 +0  127.5104016 +0 -180.0000000 +0     2     1     8
  H     0.97527737 +0  127.5104016 +0    0.0000000 +0     7     1     3
  H     0.97527737 +0  127.5104016 +0 -180.0000000 +0     7     1    10
  H     0.97527737 +0  127.5104016 +0    0.0000000 +0     4     1     2
  H     0.97527737 +0  127.5104016 +0 -180.0000000 +0     4     1    12
  H     0.97527737 +0  127.5104016 +0 -180.0000000 +0     6     1     2
  H     0.97527737 +0  127.5104016 +0 -180.0000000 +0     6     1    14
  H     0.97527737 +0  127.5104016 +0   90.0000000 +0     3     1     2
  H     0.97527737 +0  127.5104016 +0 -180.0000000 +0     3     1    16
  H     0.97527737 +0  127.5104016 +0   90.0000000 +0     5     1     2
  H     0.97527737 +0  127.5104016 +0 -180.0000000 +0     5     1    18