Accuracy

Ru(III)O3N3(2plus) (GOKBIR)   5028 Ru(III)O3N3(2+) (GOKBIR)

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    #  Species Formula
  5018 Ru(III)N6(3+) (NEFYAY) (Geo)C5H20N6Ru
  5019 Ru(III)N6(3+) (NEFYAY)C5H20N6Ru
  5020 Ru(III)(CN)6 2T2gC6N6Ru
  5021 Ru(II)N6(2+) (VIYMIZ) (Geo)C12H18N6Ru
  5022 Ru(II)N6(2+) (VIYMIZ)C12H18N6Ru
  5023 [Ru(NH3)5H2O]++ (Geo)H17N5ORu
  5024 Methyl ruthenium(III) dihydroxide (Geo)CH5O2Ru
  5025 Ru(II)(C6H6)(H2O)3(2+) (GAWTED) (Geo)C6H12O3Ru
  5026 Ru(II)(C6H6)(H2O)3(2+) (GAWTED)C6H12O3Ru
  5027 Ru(III)O3N3(2+) (GOKBIR) (Geo)C5H18N3O3Ru
  5028 Ru(III)O3N3(2+) (GOKBIR) C5H18N3O3Ru
  5029 Ru(CN)3(CO)3(-) (XIHWEQ) (Geo)C6N3O3Ru
  5030 Ru(CN)3(CO)3(-) (XIHWEQ)C6N3O3Ru
  5031 Ethylene ruthenium tetracarbonylC6H4O4Ru
  5032 Ethylene ruthenium tetracarbonyl (Geo)C6H4O4Ru
  5033 Ruthenium pentacarbonyl (Geo)C5O5Ru
  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


ΔHf: 181.6 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.
  
 CHARGE=2 UHF PM7
Ru(III)O3N3(2+) (GOKBIR)
 H=181.6 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.09931330 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.10482420 +1   74.4463591 +1    0.0000000 +0     1     2     0
  N     2.29315396 +1   70.8219291 +1  172.0414280 +1     1     3     2
  O     2.53383881 +1   63.1938339 +1  -65.6203562 +1     1     2     3
  C     2.31479719 +1  109.2618146 +1    3.8484832 +1     3     1     2
  C     1.27443879 +1  140.6734177 +1    2.9218205 +1     3     1     6
  C     1.48218308 +1  116.4757252 +1  174.5346563 +1     7     3     1
  N     2.29309297 +1   74.2871634 +1 -112.9188733 +1     1     2     5
  N     2.25885480 +1  132.1636587 +1  -54.4059908 +1     1     2     9
  H     2.84217834 +1  137.1189280 +1  -29.0783480 +1     6     3     1
  H     1.76652957 +1   74.2671292 +1  103.2519182 +1    11     6     3
  H     1.77530186 +1   60.2254100 +1 -104.3972951 +1    12    11     6
  H     1.09558689 +1  146.7026962 +1 -155.2523683 +1     6     3    11
  H     1.10877024 +1  112.1303976 +1  129.4302365 +1     8     7     3
  H     1.10141346 +1  113.6018250 +1 -121.6939978 +1     8     7    15
  H     1.11022358 +1  111.2919692 +1 -120.3845431 +1     8     7    16
  H     0.95507292 +1  179.9917829 +1   56.6194381 +1     5     1     2
  H     0.98249527 +1   71.4736487 +1 -179.0423612 +1     5     1    18
  H     1.01196322 +1  118.7840342 +1   61.1988321 +1     4     1     3
  H     1.01164687 +1  121.6766286 +1  140.5179764 +1     4     1    20
  H     1.02705709 +1   89.7196289 +1  109.6573084 +1     4     1    21
  H     1.01530120 +1  110.1191721 +1  124.3489783 +1     9     1     2
  H     1.01089836 +1  127.3573794 +1  134.8021763 +1     9     1    23
  H     1.02840093 +1   95.1684205 +1  115.4144639 +1     9     1    24
  H     1.01378798 +1  120.9893957 +1 -152.3531220 +1    10     1     2
  H     1.04724357 +1   80.6651645 +1  104.1797739 +1    10     1    26
  H     1.01269715 +1  126.7960188 +1  105.3576318 +1    10     1    27
  C     1.27623178 +1  140.7602438 +1   -6.7727740 +1     2     1     3
  C     1.10979063 +1   37.2197901 +1   38.8095230 +1    12    11    13