Accuracy

VC10 (COGXOL)   3016 VC10 (COGXOL)

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

    

    #  Species Formula
  3006 Ti(IV)2Cl8O2C2H6N2O4Cl8Ti2
  3007 Ti2Cl9, anion (Geo)Cl9Ti2
  3008 V, cationV
  3009 Vanadium, atomV
  3010 Bicyclopentadienyl vanadiumC10H10V
  3011 Bicyclopentadienyl vanadium (Geo)C10H10V
  3012 V(Cp)2 (CPNDYV) (Geo)C10H10V
  3013 Dibenzene vanadiumC12H12V
  3014 VC12 (CPLHLV01) (Geo)C12H12V
  3015 VC10 (COGXOL) (Geo)C14H22V
  3016 VC10 (COGXOL) C14H22V
  3017 Vanadium nitrideNV
  3018 Vanadium(IV) tetracyanide 2EC4N4V
  3019 Vanadium(V) pentacyanide (Geo)C5N5V
  3020 Vanadium(V) pentacyanideC5N5V
  3021 V(II)(NH3)6H18N6V
  3022 V(II)(NH3)6 (Geo)H18N6V
  3023 V(IV)(CN)6 2T2gC6N6V
  3024 V(II)N6(2+) (BEQQIX) (Geo)C12H18N6V
  3025 V(II)N6(2+) (BEQQIX)C12H18N6V
  3026 V(0)N6 (DPYRDV) (Geo)C30H24N6V


ΔHf: 28.7 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 PM7
VC10 (COGXOL)
 H=28.7 HR=PW91D
  V     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.26785714 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.17853357 +1  127.8350738 +1    0.0000000 +0     1     2     0
  C     2.22475996 +1   88.5704861 +1 -139.7187784 +1     1     2     3
  C     1.39286826 +1   69.6769119 +1   91.3584853 +1     4     1     2
  C     2.50190330 +1   91.1165350 +1 -136.2855408 +1     2     1     3
  C     1.51114156 +1  141.7854810 +1  108.6266033 +1     4     1     5
  C     2.27305524 +1   84.0772669 +1 -163.0814344 +1     1     2     4
  C     1.38866921 +1   69.1671364 +1 -107.9431916 +1     8     1     2
  C     1.44079608 +1   72.6208426 +1 -179.0148279 +1     3     1     2
  C     1.39371482 +1  127.9935098 +1  -39.1622542 +1    10     3     1
  C     1.51005297 +1  119.0671919 +1  130.3992422 +1     9     8     1
  C     1.51093332 +1  114.6875027 +1  178.3068131 +1    10     3    11
  H     1.09777503 +1   88.4180729 +1 -152.8965909 +1     2     1     6
  H     1.08606168 +1  130.4140070 +1 -116.5688792 +1     2     1    14
  H     2.15584319 +1   90.4116343 +1   85.9936407 +1     4     1     7
  H     1.08695406 +1  121.2535570 +1  137.6257340 +1     5     4     1
  H     1.12071524 +1  127.0842178 +1  162.8087380 +1     5     4    17
  H     1.09851984 +1   83.2165928 +1  141.9036419 +1     6     2     1
  H     1.10014417 +1  125.9625384 +1  106.6342782 +1     6     2    19
  H     1.09956276 +1  119.2127826 +1  147.0332110 +1     6     2    20
  H     1.10134251 +1  109.5302434 +1  161.2926805 +1     7     4     1
  H     1.09862401 +1  111.8930728 +1 -119.4463561 +1     7     4    22
  H     1.09777549 +1  112.4783255 +1 -120.8049271 +1     7     4    23
  H     1.08565850 +1  131.5264654 +1  114.2465630 +1     8     1     9
  H     1.09805281 +1   87.1093322 +1  115.9029301 +1     8     1    25
  H     1.09861863 +1  141.2304696 +1  109.2688844 +1     3     1    10
  H     1.12451588 +1  127.1602123 +1  -18.8916827 +1    11    10     3
  H     1.08665787 +1  121.2507110 +1 -163.0060107 +1    11    10    28
  H     1.09864554 +1  112.0940185 +1  -16.7128315 +1    12     9     8
  H     1.10128444 +1  109.5650955 +1  119.4813182 +1    12     9    30
  H     1.09888715 +1  112.1962058 +1  119.7307556 +1    12     9    31
  H     1.09896105 +1  111.7785439 +1  -46.0729947 +1    13    10     3
  H     1.09769738 +1  112.4802085 +1 -120.7329037 +1    13    10    33
  H     1.10126999 +1  109.6090401 +1 -119.8185117 +1    13    10    34
  C     1.38944258 +1   69.5439513 +1 -114.4248398 +1     2     1    15
  C     1.09808066 +1   37.2311665 +1   37.9482535 +1    16     4     1