Accuracy

ru(acac)2_2h2o   5041 Ru(Acac)2.2H2O

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    #  Species Formula
  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)2.2H2O C10H18O6Ru
  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
  5051 Ruthenium(I) fluorideFRu


ΔHf: -267.9 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.
I.P.: 3.6 eV,     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.
  
 UHF PM7
Ru(Acac)2.2H2O
 I=3.646 IR=PW91D H=-267.9 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.21115068 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.15298405 +1   73.6151695 +1    0.0000000 +0     1     2     0
  O     2.15209089 +1   73.6456723 +1  179.9876024 +1     1     3     2
  O     2.16708564 +1  138.0981960 +1 -178.7603608 +1     1     2     3
  O     3.25346067 +1   92.3185814 +1   88.6294615 +1     1     2     5
  O     2.28279946 +1   67.0750182 +1  -98.3968552 +1     1     2     6
  C     1.25562796 +1  137.8705781 +1    4.3786431 +1     2     1     3
  C     1.39410800 +1  122.9212706 +1   -5.1369450 +1     8     2     1
  C     1.24315857 +1  141.0931661 +1   -2.0989290 +1     3     1     2
  C     1.50224523 +1  115.9848453 +1 -179.9166245 +1     8     2     9
  C     1.49976382 +1  116.7833363 +1 -178.6752453 +1    10     3     1
  H     1.08095477 +1  119.1853634 +1 -178.9152692 +1     9     8     2
  H     1.09824934 +1  111.3564390 +1  125.1732083 +1    11     8     2
  H     1.10084308 +1  110.4389162 +1  119.1986142 +1    11     8    14
  H     1.09786943 +1  112.1711585 +1  119.7740146 +1    11     8    15
  H     1.10012475 +1  110.6678643 +1  113.8273994 +1    12    10     3
  H     1.10156620 +1  111.4181047 +1 -119.4557530 +1    12    10    17
  H     1.09773303 +1  111.4491811 +1 -120.5913445 +1    12    10    18
  H     0.97149715 +1  109.2614010 +1    9.8042515 +1     7     1     2
  H     1.02018640 +1   70.2230472 +1 -101.1981043 +1     7     1    20
  C     1.24589115 +1  139.4014315 +1    1.0018672 +1     4     1     5
  C     1.40458398 +1  122.3690743 +1   -1.0170621 +1    22     4     1
  C     1.25050082 +1  138.5676019 +1  178.3623858 +1     5     1     2
  H     1.00584102 +1   21.8081714 +1   69.2820330 +1     6     1     2
  H     0.95869676 +1   76.3501739 +1  176.9091638 +1     6     1    25
  C     1.50165473 +1  116.1881503 +1 -178.9953231 +1    24     5     1
  H     1.09796092 +1  111.1112570 +1 -120.5808506 +1    27    24     5
  H     1.10066937 +1  111.5450595 +1  120.3075761 +1    27    24    28
  H     1.09896271 +1  110.9310287 +1  119.9988557 +1    27    24    29
  H     1.08051749 +1  118.6450272 +1 -179.8553667 +1    23    22     4
  C     1.50110052 +1  116.4156199 +1  179.8091166 +1    22     4    23
  H     1.09934015 +1  110.8133693 +1 -117.6964454 +1    32    22     4
  H     1.09792645 +1  111.1836877 +1 -119.8936026 +1    32    22    33
  H     1.10104870 +1  111.4255328 +1 -120.3454532 +1    32    22    34