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

ru(c4h4n2coo)2(h2o)2r   5048 Ru(C4H4N2COO)2(H2O)2 (Geo)

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    #  Species Formula
  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
  5055 Ruthenium(IV) oxide difluorideOF2Ru
  5056 Ruthenium(III) trifluoride (Geo)F3Ru
  5057 Ruthenium(III) trifluorideF3Ru
  5058 Ru(III)F6 2T2gF6Ru


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.
  
 PM7
Ru(C4H4N2COO)2(H2O)2
 <Ru-O> <Ru-N><> <><><> <><><> <Ru-O'> GR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.13816300 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.08143900 +1   71.8043715 +1    0.0000000 +0     1     2     0
  O     2.50946036 +1   61.4879559 +1 -130.1879744 +1     1     2     3
  N     2.29873365 +1  103.8465546 +1  -48.8426499 +1     1     2     4
  O     2.20182400 +1  125.9793084 +1 -131.6812394 +1     1     2     5
  O     3.52892500 +1   94.7478018 +1  178.5985288 +1     5     1     2
  C     1.36815535 +1  120.6104294 +1   -0.8464060 +1     3     1     2
  C     1.39977249 +1  122.5784752 +1 -179.4146360 +1     8     3     1
  N     1.34597082 +1  120.8832788 +1    0.6148472 +1     9     8     3
  C     1.34896192 +1  117.3885851 +1    1.2027776 +1    10     9     8
  C     1.36387079 +1  123.5651067 +1 -176.6552710 +1     3     1     8
  C     1.28749852 +1  124.7984216 +1    3.8133667 +1     2     1     3
  N     2.80213063 +1  179.1947746 +1  -33.5432777 +1     5     1     7
  C     1.35610195 +1  121.0186664 +1  176.4055680 +1     5     1     2
  C     1.35107631 +1  121.5222538 +1  179.1716197 +1     5     1    15
  C     1.34777795 +1   59.2656921 +1   31.4118856 +1    14     5     1
  C     1.34458944 +1   58.6560750 +1  179.2368145 +1    14     5    17
  C     1.20759456 +1   18.2262733 +1   -8.5949021 +1     7     5     1
  O     1.27740115 +1  127.9607158 +1  172.0541347 +1    19     7     5
  O     1.20674856 +1  127.2659335 +1  172.9630686 +1    13     2     1
  H     1.10115474 +1  121.5080799 +1  179.9029372 +1     9     8    10
  H     1.09724865 +1  116.2823875 +1  178.9172214 +1    11    10     9
  H     1.09869929 +1  116.4939025 +1    1.2451996 +1    12     3     1
  H     0.97780242 +1  116.8186355 +1  168.2601529 +1     6     1     2
  H     1.04591117 +1   68.7716777 +1 -100.5321867 +1     6     1    25
  H     0.97145066 +1  110.1171221 +1   12.7808133 +1     4     1     2
  H     1.03021828 +1   57.4868817 +1   96.2044657 +1     4     1    27
  H     1.10188758 +1  116.4991613 +1   -1.2218995 +1    16     5     1
  H     1.10047528 +1  117.6624014 +1 -179.7817707 +1    17    14     5
  H     1.09691927 +1  116.6109625 +1  179.4951234 +1    18    14     5