Accuracy

Ru(III)O6 (ACACRU)   5044 Ru(III)O6 (ACACRU)

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    #  Species Formula
  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)2.2H2OC10H18O6Ru
  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)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
  5052 Ruthenium(IV) oxide difluoride (Geo)OF2Ru
  5053 Ruthenium(IV) oxide difluorideOF2Ru
  5054 Ruthenium(III) trifluoride (Geo)F3Ru


ΔHf: -264.2 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.
  
 UHF SEXTET PM7
Ru(III)O6 (ACACRU)
 H=-264.2 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.22538404 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.18515375 +1   68.1826220 +1    0.0000000 +0     1     2     0
  C     2.74590670 +1  145.2557695 +1  -29.5565299 +1     1     2     3
  C     1.49327476 +1  138.4095301 +1   17.1938703 +1     4     1     2
  C     1.25051964 +1  144.4259761 +1  -15.7902746 +1     3     1     2
  C     1.50079858 +1  116.5596392 +1 -167.3245915 +1     6     3     1
  C     1.39937856 +1  121.6486974 +1 -179.6294211 +1     6     3     7
  C     3.45296213 +1   63.8582141 +1  -84.1944977 +1     1     2     4
  C     1.51582487 +1  149.0796714 +1   95.8728367 +1     9     1     2
  C     1.42036142 +1   93.0826581 +1  176.2108115 +1     9     1    10
  C     1.38450397 +1  121.5418065 +1    4.6318007 +1    11     9     1
  C     1.50628091 +1  121.3063862 +1  179.9089657 +1    12    11     9
  C     1.24705039 +1  142.5872128 +1   16.5397078 +1     2     1     3
  C     1.50180414 +1  116.8529911 +1  165.8708821 +1    14     2     1
  O     2.02574825 +1  141.1847970 +1  -69.2399341 +1     1     2     9
  O     1.30900945 +1   43.7818645 +1   76.1724633 +1     4     1     5
  O     1.23050817 +1   32.0465370 +1  175.3290449 +1     9     1    11
  O     1.25930787 +1  123.5790560 +1 -179.6205511 +1    12    11    13
  H     2.46536163 +1  143.7858710 +1   56.2841024 +1    16     1     2
  H     1.77258153 +1   87.8344500 +1   36.9799573 +1    20    16     1
  H     1.77545583 +1   96.8296721 +1   59.5883567 +1    20    16    21
  H     2.13480294 +1  109.6951408 +1  156.6318933 +1     4     1    17
  H     1.09986020 +1  110.4446522 +1   68.5637153 +1     5     4     1
  H     1.09842824 +1  110.6479215 +1 -118.9023340 +1     5     4    24
  H     1.09523842 +1  111.8774359 +1 -120.8561058 +1     5     4    25
  H     1.09800311 +1  110.8441152 +1  115.5643046 +1     7     6     3
  H     1.10181203 +1  111.2288758 +1 -119.7197624 +1     7     6    27
  H     1.09704378 +1  111.3882128 +1 -120.3197908 +1     7     6    28
  H     1.07532096 +1  120.5672383 +1 -179.8609242 +1     8     6     3
  H     1.09517720 +1  110.7442250 +1  115.5756280 +1    10     9     1
  H     1.09449449 +1  110.8298998 +1  119.7653763 +1    10     9    31
  H     1.09723635 +1  111.1083428 +1  120.2134006 +1    10     9    32
  H     1.07697328 +1  118.6801664 +1  179.7753663 +1    11     9    12
  H     1.09695894 +1  110.8735695 +1   60.0143617 +1    13    12    11
  H     1.10081673 +1  111.0850370 +1  119.6546267 +1    13    12    35
  H     1.09583765 +1  111.1412963 +1  120.2395596 +1    13    12    36
  H     1.09872410 +1  110.4616017 +1 -110.8945986 +1    15    14     2
  H     1.09642890 +1  111.6433863 +1 -119.9277961 +1    15    14    38
  H     1.10062449 +1  111.3852566 +1 -120.9710731 +1    15    14    39
  C     1.30845827 +1  108.7438841 +1   64.9645329 +1    16     1    20
  C     1.09539896 +1   36.1080467 +1  -45.9741915 +1    22    20    16
  C     1.08530250 +1   35.1818227 +1  -32.1029061 +1    23     4     1