Accuracy

Rh(III)N6(3plus) (VENYAO)   5113 Rh(III)N6(3+) (VENYAO)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  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
  5122 Rhodium pentacarbonyl, cation (Geo)C5O5Rh
  5123 Rhodium pentacarbonyl, cationC5O5Rh


ΔHf: 773.3 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 CHARGE=3 PM7
Rh(III)N6(3+) (VENYAO)
 H=773.3 HR=PW91D
 Rh     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.99962805 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.99987869 +1   90.0321802 +1    0.0000000 +0     1     2     0
  N     1.99972957 +1   89.9986685 +1  179.9873974 +1     1     3     2
  N     1.99947140 +1   89.9964908 +1  179.6297943 +1     1     2     3
  C     1.16288048 +1  179.8620081 +1   -5.3052801 +1     2     1     3
  C     1.42454130 +1  179.9216889 +1 -149.3494805 +1     6     2     3
  C     1.16285932 +1  135.1044076 +1 -179.9619599 +1     3     2     1
  C     1.42452644 +1  179.9759678 +1   44.2349089 +1     8     3     2
  C     1.16288894 +1  179.9535306 +1  169.7427133 +1     4     1     3
  C     1.42453302 +1  179.9753878 +1 -176.2234366 +1    10     4     3
  C     1.16291091 +1  135.0751852 +1  179.4802410 +1     5     2     1
  C     1.42453983 +1  179.9380320 +1  137.8848576 +1    12     5     4
  H     1.11978503 +1  113.3126785 +1 -157.3597950 +1     7     6     8
  H     1.11977700 +1  113.3291268 +1  119.9669330 +1     7     6    14
  H     1.11977264 +1  113.3419827 +1  120.0294326 +1     7     6    15
  H     1.11982500 +1  113.3259979 +1  -17.2909224 +1     9     8     2
  H     1.11968370 +1  113.3345520 +1  120.0171910 +1     9     8    17
  H     1.11985781 +1  113.3208533 +1  120.0072408 +1     9     8    18
  H     1.11974791 +1  113.3248767 +1  -46.9187712 +1    11    10    12
  H     1.11980322 +1  113.3208021 +1  119.9429445 +1    11    10    20
  H     1.11971435 +1  113.3486032 +1  120.0140194 +1    11    10    21
  H     1.11967735 +1  113.3054574 +1   78.5130262 +1    13    12     4
  H     1.11976105 +1  113.3487362 +1  120.0227962 +1    13    12    23
  H     1.11984578 +1  113.3343808 +1  119.9906857 +1    13    12    24
  N     2.00040985 +1   89.9491507 +1  -89.9576088 +1     1     2     5
  C     1.16292805 +1  179.8490656 +1  -83.4662442 +1    26     1     2
  C     1.42454876 +1  179.9934213 +1  150.5739262 +1    27    26     3
  H     1.11977336 +1  113.3337211 +1  146.0295618 +1    28    27     8
  H     1.11975959 +1  113.3335402 +1 -119.9838520 +1    28    27    29
  H     1.11974677 +1  113.3267210 +1 -120.0078248 +1    28    27    30
  N     1.99898837 +1   90.0305496 +1  179.9722761 +1     1     2    26
  C     1.16279608 +1  179.9292056 +1  -80.9292994 +1    32     1     2
  C     1.42453817 +1  179.9496803 +1  175.1234897 +1    33    32     3
  H     1.11979132 +1  113.3343357 +1   56.6182159 +1    34    33     8
  H     1.11983436 +1  113.3346696 +1 -119.9848405 +1    34    33    35
  H     1.11977363 +1  113.3091423 +1 -119.9963965 +1    34    33    36