PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

Pt(IV)N4I2(2plus) (BEVMAQ)   7780 Pt(IV)N4I2(2+) (BEVMAQ)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  7770 Platinum(IV) oxide dibromide (Geo)OBr2Pt
  7771 Pt(II)Br2N2 (BGLYPT) (Geo)C4H10N2O4Br2Pt
  7772 Pt(II)Br2N2 (BGLYPT)C4H10N2O4Br2Pt
  7773 Methyl platinum(II) iodideCH3IPt
  7774 Methyl platinum(II) iodide (Geo)CH3IPt
  7775 Pt(1,2-C2H4(SPh)2))BrI (Geo)C14H14S2BrIPt
  7776 cis-Pt(NH3)2I2 (Geo)H6N2I2Pt
  7777 Pt(II)I2N2 (DIPYPT) (Geo)C10H10N2I2Pt
  7778 Pt(II)I2N2 (DIPYPT)C10H10N2I2Pt
  7779 Pt(IV)N4I2(2+) (BEVMAQ) (Geo)C4H16N4I2Pt
  7780 Pt(IV)N4I2(2+) (BEVMAQ) C4H16N4I2Pt
  7781 Platinum(IV) oxide diiodideOI2Pt
  7782 Platinum(IV) oxide diiodide (Geo)OI2Pt
  7783 Pt(II)I2N2 (CUPCAR) (Geo)C6H6N2O2I2Pt
  7784 Pt(II)I2N2 (CUPCAR)C6H6N2O2I2Pt
  7785 Pt(IV)C2I2O2 (BIFCOI) (Geo)C8H12O2I4Pt
  7786 Pt(IV)C2I2O2 (BIFCOI)C8H12O2I4Pt
  7787 Platinum(I) hydride, dimerH2Pt2
  7788 Pt2(Cp)2(CO)2 (Geo)C12H10O2Pt2
  7789 Pt(II)2Br6(2-) (ETABPT) (Geo)Br6Pt2
  7790 Pt(II)2Br6(2-) (ETABPT)Br6Pt2


ΔHf: 358.0 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.
  
 CHARGE=2 UHF PM7
Pt(IV)N4I2(2+) (BEVMAQ)
 H=358.0 HR=PW91D
 Pt     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.62638563 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.06739184 +1   89.5501740 +1    0.0000000 +0     1     2     0
  N     2.06741050 +1   90.4449994 +1 -179.9930168 +1     1     2     3
  C     1.51883948 +1  110.8980291 +1   77.4193145 +1     3     1     2
  C     1.51871436 +1  110.8851784 +1  102.8387323 +1     4     1     2
  I     2.62676799 +1   89.5209148 +1  179.9745084 +1     1     4     2
  N     2.06741012 +1   90.4814792 +1   82.7249142 +1     1     2     3
  N     2.06751126 +1   89.5262744 +1  179.9982674 +1     1     2     8
  C     1.51870754 +1  110.8879699 +1 -102.8423619 +1     8     1     2
  C     1.51896882 +1  110.9197326 +1  -77.3843575 +1     9     1     2
  H     1.03944892 +1  112.6249457 +1  121.0703601 +1     3     1     5
  H     1.03764946 +1  112.9551580 +1  118.0241171 +1     3     1    12
  H     1.03747947 +1  112.9060608 +1  120.8570333 +1     4     1     6
  H     1.03956876 +1  112.6914190 +1  118.0623012 +1     4     1    14
  H     1.12399323 +1  111.3053914 +1  158.6531146 +1     5     3     1
  H     1.12104581 +1  110.1041202 +1  114.7039403 +1     5     3    16
  H     1.12100603 +1  110.1447180 +1   86.4393198 +1     6     4     1
  H     1.12398760 +1  111.3418989 +1  114.7120625 +1     6     4    18
  H     1.03744723 +1  112.9150725 +1 -120.8717174 +1     8     1    10
  H     1.03956454 +1  112.6756112 +1 -118.0531772 +1     8     1    20
  H     1.03948562 +1  112.6229480 +1 -121.0536024 +1     9     1    11
  H     1.03767635 +1  112.9728311 +1 -118.0402535 +1     9     1    22
  H     1.12103567 +1  110.1440871 +1  -86.4578984 +1    10     8     1
  H     1.12400609 +1  111.3294482 +1 -114.7058505 +1    10     8    24
  H     1.12400016 +1  111.3151642 +1 -158.6835026 +1    11     9     1
  H     1.12102535 +1  110.1046063 +1 -114.7106310 +1    11     9    26