Accuracy

V(IV)O6(2-) (BOBWEU)   3059 V(IV)O6(2-) (BOBWEU)

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

    

    #  Species Formula
  3049 VO(H2O)5 (Geo)H10O6V
  3050 V(III)O6(3+) (COLNUM) (Geo)H12O6V
  3051 V(III)O6(3+) (COLNUM)H12O6V
  3052 V(II)(H2O)6H12O6V
  3053 V(II)(H2O)6 (Geo)H12O6V
  3054 Vanadium hexacarbonyl (Geo)C6O6V
  3055 V(CO)6(-) (BOBHIJ) (Geo)C6O6V
  3056 V(CO)6(-) (BOBHIJ)C6O6V
  3057 V(II)O6(2+) (DATBUV) (Geo)C6H18O6V
  3058 V(IV)O6(2-) (BOBWEU) (Geo)C18H12O6V
  3059 V(IV)O6(2-) (BOBWEU) C18H12O6V
  3060 Vanadium(III) EDTA (Geo)C10H12N2O8V
  3061 Vanadium(III) EDTAC10H12N2O8V
  3062 V(V)O6(3-) (AOXOVA) (Geo)C4O10V
  3063 V(V)O6(3-) (AOXOVA)C4O10V
  3064 V(IV)O6(2-) (AOXVAN10) (Geo)C4H2O10V
  3065 V(IV)O6(2-) (AOXVAN10)C4H2O10V
  3066 V(III)O6(-) (DABKEW) (Geo)C4H4O10V
  3067 V(III)O6(-) (DABKEW)C4H4O10V
  3068 V(IV)O5(2-) (AJUJEU) (Geo)C6H6O10V
  3069 V(IV)O5(2-) (AJUJEU)C6H6O10V


ΔHf: -275.3 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.
  
 CHARGE=-2 UHF PM7
V(IV)O6(2-) (BOBWEU)
 H=-275.3 HR=PW91D
  V     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.94022108 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.94191772 +1   84.5774129 +1    0.0000000 +0     1     2     0
  O     1.94132031 +1   90.9565766 +1   94.3359221 +1     1     2     3
  O     1.94069988 +1  173.1660358 +1  -49.3020471 +1     1     2     4
  O     1.94049596 +1   90.3803157 +1  139.9190134 +1     1     2     5
  O     1.94212135 +1   94.5501586 +1   84.4995125 +1     1     2     6
  C     1.31023413 +1  111.8870183 +1   -0.7400717 +1     2     1     3
  C     1.31006336 +1  111.8110111 +1    0.3736252 +1     3     1     2
  C     1.38203833 +1  124.3155626 +1  179.7413454 +1     9     3     1
  C     1.41498095 +1  118.9921400 +1 -179.6524157 +1    10     9     3
  C     1.37670550 +1  121.2013172 +1    0.0306165 +1    11    10     9
  C     1.38192551 +1  124.3575686 +1 -179.3574291 +1     8     2     1
  C     1.31006625 +1  111.8058163 +1 -173.0170759 +1     4     1     2
  C     1.31016163 +1  111.8148184 +1   47.4648172 +1     5     1     2
  C     1.38180835 +1  124.3447831 +1 -178.2332490 +1    15     5     1
  C     1.41508415 +1  118.9972691 +1 -179.5586210 +1    16    15     5
  C     1.37668065 +1  121.2093164 +1   -0.0624900 +1    17    16    15
  C     1.38202208 +1  124.3192348 +1  178.6008129 +1    14     4     1
  C     1.30991077 +1  111.9680098 +1   95.1384835 +1     6     1     2
  C     1.30983578 +1  111.9124794 +1  -90.9438792 +1     7     1     2
  C     1.38192611 +1  124.4001567 +1 -179.1896422 +1    21     7     1
  C     1.41510104 +1  118.9809720 +1 -179.5659758 +1    22    21     7
  C     1.37661308 +1  121.2261283 +1    0.0308672 +1    23    22    21
  C     1.41500654 +1  121.2067716 +1   -0.0477423 +1    24    23    22
  H     1.07780865 +1  120.2953861 +1 -179.9967975 +1    10     9    11
  H     1.08141814 +1  118.3562692 +1  179.9578820 +1    11    10    12
  H     1.08146441 +1  120.4347872 +1  179.9459115 +1    12    11    10
  H     1.07776722 +1  120.3245558 +1    0.4460102 +1    13     8     2
  H     1.07782110 +1  120.3365585 +1  179.9135641 +1    16    15    17
  H     1.08132710 +1  118.3491032 +1  179.9621099 +1    17    16    18
  H     1.08146415 +1  120.4389963 +1  179.9384480 +1    18    17    16
  H     1.07779146 +1  120.3336052 +1    0.1932187 +1    19    14     4
  H     1.07781782 +1  120.3598488 +1 -179.9270859 +1    22    21    23
  H     1.08142131 +1  118.3300815 +1  179.9598479 +1    23    22    24
  H     1.08140980 +1  120.4370269 +1 -179.9616401 +1    24    23    25
  H     1.07770350 +1  120.7052452 +1 -179.9930404 +1    25    24    23