Accuracy

ru(ii)(h2o)6r   5038 Ru(II)(H2O)6 (Geo)

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    #  Species Formula
  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
  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


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=10 PULAY PM7
Ru(II)(H2O)6
 <Ru-O> GR=PW91D
 
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.17960000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.23882466 +1  109.9976572 +1    0.0000000 +0     1     2     0
  O     2.47424709 +1   60.8347552 +1  115.6778479 +1     1     2     3
  O     2.24103885 +1   69.7598548 +1   68.2914586 +1     1     2     4
  O     2.23859290 +1  164.0722107 +1  105.5402173 +1     1     2     5
  O     4.37547899 +1  122.5849510 +1  131.8616404 +1     1     6     2
  H     0.98164169 +1  127.4143140 +1  -88.4263237 +1     2     1     3
  H     0.97050652 +1  123.7164393 +1  173.1553338 +1     2     1     8
  H     0.97230500 +1  132.3450236 +1  100.9011785 +1     7     1     3
  H     0.97118356 +1  122.3302024 +1  173.5438873 +1     7     1    10
  H     0.97321201 +1  133.9594903 +1  107.1513378 +1     4     1     2
  H     0.97808394 +1   88.5496212 +1  115.1475526 +1     4     1    12
  H     0.96629688 +1  145.4079709 +1  139.3862494 +1     6     1     2
  H     0.98482236 +1  104.0321525 +1  162.2664187 +1     6     1    14
  H     0.98157684 +1  108.4994197 +1   58.6521513 +1     3     1     2
  H     0.96752279 +1  139.9383570 +1 -156.9468309 +1     3     1    16
  H     0.96798452 +1  117.6944538 +1  110.8136059 +1     5     1     2
  H     0.98764586 +1  132.4059014 +1  167.2962480 +1     5     1    18