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

ru(acac)2_2h2or   5044 Ru(Acac)2.2H2O (Geo)

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    #  Species Formula
  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)6H12O6Ru
  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
  5050 Ru(III)(Ox)3(3-) (DUKNOM) (Geo)C6O12Ru
  5051 Ru(III)(Ox)3(3-) (DUKNOM)C6O12Ru
  5052 Ruthenium(I) fluoride (Geo)FRu
  5053 Ruthenium(I) fluorideFRu
  5054 Ruthenium(IV) oxide difluoride (Geo)OF2Ru


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 QUINTET PM7
Ru(Acac)2.2H2O
 <Ru-O> <><> <><><> <><><> <Ru-O(H2O)> GR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.11120700 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.17091694 +1   70.7943905 +1    0.0000000 +0     1     2     0
  O     2.03407061 +1  133.5790883 +1 -177.5117698 +1     1     3     2
  O     2.00766725 +1   75.9016571 +1  175.2406598 +1     1     2     3
  O     2.20490100 +1  134.6817178 +1  155.1142822 +1     1     2     5
  O     3.76713936 +1   44.4111321 +1 -121.8850261 +1     1     2     6
  C     1.26242588 +1  144.4188768 +1  -10.1838348 +1     2     1     3
  C     1.39720640 +1  120.4449958 +1    8.7956322 +1     8     2     1
  C     1.25092966 +1  141.7683983 +1    8.9002125 +1     3     1     2
  C     1.49154991 +1  116.5868122 +1  179.8941878 +1     8     2     9
  C     1.49688124 +1  116.9007190 +1  173.5487692 +1    10     3     1
  H     1.07965701 +1  119.8586190 +1  179.6815709 +1     9     8     2
  H     1.10082092 +1  110.7281341 +1   95.8229248 +1    11     8     2
  H     1.09711513 +1  112.4947336 +1  120.8396434 +1    11     8    14
  H     1.11047666 +1  111.6708746 +1  120.8670855 +1    11     8    15
  H     1.09885427 +1  111.3729397 +1  121.0132292 +1    12    10     3
  H     1.10197723 +1  111.5796282 +1 -120.3314905 +1    12    10    17
  H     1.09936017 +1  111.0921214 +1 -119.8962876 +1    12    10    18
  H     0.96611243 +1   27.0759053 +1   11.6759704 +1     7     1     2
  H     0.96474045 +1   74.5833733 +1 -164.2931665 +1     7     1    20
  C     1.31590626 +1  122.1121043 +1  -51.8659297 +1     4     1     5
  C     1.38998434 +1  120.9602191 +1   32.8862627 +1    22     4     1
  C     1.31022046 +1  119.5249669 +1 -122.3529400 +1     5     1     2
  H     0.97708403 +1  111.1589484 +1 -176.2249500 +1     6     1     2
  H     1.04940536 +1   66.3347499 +1   98.3414659 +1     6     1    25
  C     1.49082257 +1  115.2018551 +1  135.3034166 +1    24     5     1
  H     1.09737325 +1  111.2680721 +1 -123.0427603 +1    27    24     5
  H     1.10156015 +1  110.9071213 +1  119.7840880 +1    27    24    28
  H     1.09794201 +1  111.2453162 +1  119.5958868 +1    27    24    29
  H     1.08682080 +1  118.1669827 +1 -178.4027482 +1    23    22     4
  C     1.49198846 +1  114.9302624 +1 -179.6771335 +1    22     4    23
  H     1.09788755 +1  111.2795623 +1 -131.3829605 +1    32    22     4
  H     1.09838522 +1  110.9611667 +1 -120.2021165 +1    32    22    33
  H     1.09782473 +1  111.2600760 +1 -119.9524805 +1    32    22    34