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

(ru(nh3)5h2o)plusplus r   5025 [Ru(NH3)5H2O]++ (Geo)

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    #  Species Formula
  5015 RuC10 (CEJLOS)C13H14Ru
  5016 RuC10 (BEPJIP) (Geo)C10H11NRu
  5017 RuC10 (BEPJIP)C10H11NRu
  5018 Ru(II)(NH3)6H18N6Ru
  5019 Ru(II)(NH3)6 (Geo)H18N6Ru
  5020 Ru(III)N6(3+) (NEFYAY) (Geo)C5H20N6Ru
  5021 Ru(III)N6(3+) (NEFYAY)C5H20N6Ru
  5022 Ru(III)(CN)6 2T2gC6N6Ru
  5023 Ru(II)N6(2+) (VIYMIZ) (Geo)C12H18N6Ru
  5024 Ru(II)N6(2+) (VIYMIZ)C12H18N6Ru
  5025 [Ru(NH3)5H2O]++ (Geo) H17N5ORu
  5026 Methyl ruthenium(III) dihydroxide (Geo)CH5O2Ru
  5027 Ru(II)(C6H6)(H2O)3(2+) (GAWTED) (Geo)C6H12O3Ru
  5028 Ru(II)(C6H6)(H2O)3(2+) (GAWTED)C6H12O3Ru
  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


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 PM7
[Ru(NH3)5H2O]++
 <Ru-N> <><> <><><> <><><> <Ru-O> GR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.22897900 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.39340039 +1   74.5812472 +1    0.0000000 +0     1     2     0
  N     2.36054949 +1  105.8516717 +1 -178.3776451 +1     1     3     2
  N     2.36733822 +1  106.6479449 +1  177.8386361 +1     1     2     3
  O     2.28179000 +1  111.9695424 +1  -70.5909564 +1     1     2     5
  N     2.38756932 +1   72.7847016 +1  177.4712934 +1     1     2     6
  H     1.01282829 +1  105.2917753 +1  153.8561762 +1     2     1     3
  H     1.01889659 +1   93.1559341 +1  108.6613411 +1     2     1     8
  H     1.00894848 +1  132.2722490 +1  118.1867437 +1     2     1     9
  H     1.00729677 +1  132.6320050 +1  -28.0503260 +1     3     1     2
  H     1.01025340 +1  102.7665991 +1 -130.4531462 +1     3     1    11
  H     1.01392461 +1   94.6618368 +1 -108.8763959 +1     3     1    12
  H     1.01142998 +1  104.1984046 +1  -30.5806359 +1     4     1     7
  H     1.01160233 +1   98.9348451 +1  110.4053121 +1     4     1    14
  H     1.00878620 +1  127.3558606 +1  121.7979593 +1     4     1    15
  H     1.01204602 +1   98.3626488 +1    1.0415400 +1     5     1     2
  H     1.01079668 +1  106.3256666 +1  110.8449440 +1     5     1    17
  H     1.00933141 +1  126.0649530 +1  128.7690447 +1     5     1    18
  H     1.02084849 +1   85.7054075 +1 -123.4480684 +1     7     1     2
  H     1.00792056 +1  129.4735868 +1  110.2229621 +1     7     1    20
  H     1.00914344 +1  113.2903205 +1  142.7856888 +1     7     1    21
  H     0.97458541 +1  113.1823491 +1   18.7316847 +1     6     1     2
  H     0.97626821 +1  110.1374973 +1 -117.7897805 +1     6     1    23