Accuracy

Rh(III)N6(3plus) (CRHENC)   5111 Rh(III)N6(3+) (CRHENC)

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    #  Species Formula
  5101 Ruthenium, dimer (Geo)Ru2
  5102 Ruthenium, dimerRu2
  5103 Ru2(C8H8)(CO)6 (Geo)C14H8O6Ru2
  5104 Ru2(CO)8 dianion (Geo)C8O8Ru2
  5105 Ru2(CO)8 dianionC8O8Ru2
  5106 Rhodium, cationRh
  5107 Rhodium, atomRh
  5108 Rhodium(III) hexacyanide (Geo)C6N6Rh
  5109 Rhodium(III) hexacyanideC6N6Rh
  5110 Rh(III)N6(3+) (CRHENC) (Geo)C6H24N6Rh
  5111 Rh(III)N6(3+) (CRHENC) C6H24N6Rh
  5112 Rh(III)N6(3+) (VENYAO) (Geo)C12H18N6Rh
  5113 Rh(III)N6(3+) (VENYAO)C12H18N6Rh
  5114 Rh(III)N6(3+) (HOHKEU) (Geo)C12H30N6Rh
  5115 Rh(III)N6(3+) (HOHKEU)C12H30N6Rh
  5116 Rhodium(II) oxideORh
  5117 Rhodium(II) oxide (Geo)ORh
  5118 Rh(III)N6(3+) (LEJCUY) (Geo)C18H39N7O2Rh
  5119 Rhodium tetracarbonyl, anion (Geo)C4O4Rh
  5120 Rhodium tetracarbonyl, anionC4O4Rh
  5121 Rh(III)N6 (GOYRER) (Geo)C24H16N6O4Rh


ΔHf: 632.4 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=3 UHF PM7
Rh(III)N6(3+) (CRHENC)
 H=632.4 HR=PW91D
 Rh     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.09495322 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.09472204 +1   87.2484082 +1    0.0000000 +0     1     2     0
  C     1.50036269 +1  103.2960419 +1  -15.0431656 +1     2     1     3
  C     1.50029626 +1  103.2821058 +1  -15.1413734 +1     3     1     2
  H     1.03318425 +1  113.3554400 +1  119.1146878 +1     2     1     4
  H     1.03302179 +1  114.8836078 +1  120.9859901 +1     2     1     6
  H     1.03315847 +1  113.3257705 +1  119.1026763 +1     3     1     5
  H     1.03304248 +1  114.8967720 +1  120.9892808 +1     3     1     8
  H     1.13114442 +1  111.7344764 +1  164.6611086 +1     4     2     1
  H     1.11688499 +1  109.7122867 +1  115.1012680 +1     4     2    10
  H     1.13113848 +1  111.7403910 +1  164.7323711 +1     5     3     1
  H     1.11687418 +1  109.7132890 +1  115.1160704 +1     5     3    12
  N     2.09440003 +1   90.5423005 +1 -177.6586397 +1     1     2     3
  N     2.09489446 +1   90.3437027 +1  -90.4256674 +1     1     2    14
  N     2.09441645 +1   91.9794811 +1  177.7496918 +1     1     2    15
  N     2.09481286 +1  176.6428739 +1  137.9863159 +1     1     2    16
  C     1.50031707 +1  103.1914276 +1   76.7111913 +1    14     1     2
  H     1.03313057 +1  113.3787669 +1  119.0811978 +1    14     1    18
  H     1.03302585 +1  114.9287116 +1  121.0492661 +1    14     1    19
  C     1.50033940 +1  103.2909238 +1  167.3275434 +1    15     1     2
  H     1.03315249 +1  113.3667850 +1  119.1288276 +1    15     1    21
  H     1.03300974 +1  114.8641536 +1  120.9934669 +1    15     1    22
  C     1.50039237 +1  103.2739312 +1 -105.4049981 +1    16     1     2
  H     1.03318457 +1  113.3581222 +1  119.1262653 +1    16     1    24
  H     1.03307205 +1  114.8721788 +1  120.9986928 +1    16     1    25
  C     1.50036903 +1  103.2686307 +1   76.7315821 +1    17     1     3
  H     1.03313235 +1  113.3414459 +1  119.1044665 +1    17     1    27
  H     1.03308111 +1  114.9197647 +1  121.0031648 +1    17     1    28
  H     1.13106713 +1  111.7380169 +1  164.8587333 +1    18    14     1
  H     1.11686963 +1  109.7046741 +1  115.1008365 +1    18    14    30
  H     1.13108674 +1  111.7348892 +1  164.6439577 +1    21    15     1
  H     1.11689568 +1  109.7021134 +1  115.0963694 +1    21    15    32
  H     1.13106708 +1  111.7333778 +1  164.5730891 +1    24    16     1
  H     1.11687048 +1  109.7187494 +1  115.1395403 +1    24    16    34
  H     1.13109483 +1  111.7317067 +1  164.7402889 +1    27    17     1
  H     1.11686812 +1  109.7046918 +1  115.1105397 +1    27    17    36