Accuracy

ru(c4h4n2coo)2(h2o)2   5045 Ru(C4H4N2COO)2(H2O)2

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    #  Species Formula
  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)2 C10H10N4O6Ru
  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
  5052 Ruthenium(IV) oxide difluoride (Geo)OF2Ru
  5053 Ruthenium(IV) oxide difluorideOF2Ru
  5054 Ruthenium(III) trifluoride (Geo)F3Ru
  5055 Ruthenium(III) trifluorideF3Ru


ΔHf: -176.0 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.
Dipole: 0.1 Debye,     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.: 4.9 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.
  
 PM7
Ru(C4H4N2COO)2(H2O)2
 I=4.949 IR=PW91D D=0.121 DR=PW91D H=-176 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.22672258 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.30712178 +1   67.4254225 +1    0.0000000 +0     1     2     0
  O     2.40045175 +1   62.3639006 +1 -135.1255899 +1     1     2     3
  N     2.30477905 +1  112.7684894 +1  -44.8594511 +1     1     2     4
  O     2.40267694 +1  117.5779019 +1 -134.9427279 +1     1     2     5
  O     3.53385547 +1   93.6884697 +1 -177.8063474 +1     5     1     2
  C     1.35760316 +1  119.5353721 +1   -0.4608398 +1     3     1     2
  C     1.40139197 +1  122.1474542 +1  179.6441485 +1     8     3     1
  N     1.34705588 +1  120.5896614 +1    0.5073859 +1     9     8     3
  C     1.34534913 +1  117.7455247 +1    0.7236404 +1    10     9     8
  C     1.35280400 +1  123.4755023 +1 -178.4315387 +1     3     1     8
  C     1.27930056 +1  128.4019205 +1    3.4904787 +1     2     1     3
  N     2.80899026 +1  177.2833363 +1  -35.4110539 +1     5     1     7
  C     1.35760957 +1  119.6273912 +1  179.1908494 +1     5     1     2
  C     1.35300931 +1  123.3729411 +1 -179.9974876 +1     5     1    15
  C     1.34710727 +1   59.1883898 +1   33.0319905 +1    14     5     1
  C     1.34544105 +1   58.5631328 +1  178.8874113 +1    14     5    17
  C     1.20732533 +1   18.1974712 +1   -8.0231346 +1     7     5     1
  O     1.27926082 +1  127.6380267 +1  172.1950523 +1    19     7     5
  O     1.20747301 +1  127.5400277 +1  172.9810265 +1    13     2     1
  H     1.10099641 +1  121.7200205 +1  179.8811129 +1     9     8    10
  H     1.09699597 +1  116.5785073 +1  179.4527873 +1    11    10     9
  H     1.09961974 +1  116.8280988 +1    0.9642259 +1    12     3     1
  H     0.97780372 +1  108.8797017 +1  173.0417433 +1     6     1     2
  H     1.03749904 +1   62.3443046 +1  -98.9174080 +1     6     1    25
  H     0.97814283 +1  109.0507499 +1    7.9384896 +1     4     1     2
  H     1.03638665 +1   63.0784184 +1   99.0783692 +1     4     1    27
  H     1.09987027 +1  116.7629876 +1   -2.6538358 +1    16     5     1
  H     1.10114343 +1  117.6403939 +1 -179.8089466 +1    17    14     5
  H     1.09701387 +1  116.5433810 +1  179.4554061 +1    18    14     5