Accuracy

Ru(II)(H2O)6(2plus) (BONPEZ)   5036 Ru(II)(H2O)6(2+) (BONPEZ)

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    #  Species Formula
  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
  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


ΔHf: 86.2 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 QUINTET PM7
Ru(II)(H2O)6(2+) (BONPEZ)
 H=86.2 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.22465119 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     4.29542087 +1  145.6977226 +1    0.0000000 +0     1     2     0
  O     2.22247492 +1  110.7247388 +1 -100.8888214 +1     1     2     3
  O     2.19008524 +1   66.9780487 +1 -172.9981200 +1     1     4     2
  O     2.69955155 +1  124.0611183 +1  -66.5446398 +1     1     2     4
  O     2.23618741 +1   65.7977369 +1 -112.8814604 +1     1     2     6
  H     0.99164721 +1  100.2598848 +1   56.0231210 +1     2     1     3
  H     0.96830795 +1  148.1660914 +1  155.4893810 +1     2     1     8
  H     0.96543249 +1  122.3716727 +1  -71.5230542 +1     3     1     2
  H     0.96611719 +1  131.2067355 +1 -176.5825791 +1     3     1    10
  H     0.96818156 +1  131.1435223 +1   60.4294376 +1     4     1     2
  H     0.98213282 +1  119.2453910 +1 -174.3182129 +1     4     1    12
  H     1.01948213 +1  127.5540492 +1   -1.4920997 +1     5     1     3
  H     0.97244562 +1  123.7195751 +1  170.5001279 +1     5     1    14
  H     0.96801596 +1  157.0187535 +1  -35.0120439 +1     6     1     2
  H     1.00612138 +1   52.3132158 +1  -24.2515287 +1     6     1    16
  H     0.96889250 +1  139.6682559 +1  -51.0719233 +1     7     1     2
  H     0.98209618 +1  109.6888123 +1 -160.0938629 +1     7     1    18