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

V(III)O6(3plus) (COLNUM)   3052 V(III)O6(3+) (COLNUM)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  3042 V(V)O4N2(-) (BALLIJ)C18H12N2O4V
  3043 V(IV)O5 (ACACVO) (Geo)C10H14O5V
  3044 Vanadium(V) diacetylacetonate oxideC10H14O5V
  3045 V(IV)O6(2-) (BOBWOE) (Geo)C12H8O5V
  3046 V(IV)O6(2-) (BOBWOE)C12H8O5V
  3047 V(IV)O5N (CUCWUS) (Geo)C15H19NO5V
  3048 V(IV)O3N3 (CAGSAE) (Geo)C14H13N3O5V
  3049 V(IV)O3N3 (CAGSAE)C14H13N3O5V
  3050 VO(H2O)5 (Geo)H10O6V
  3051 V(III)O6(3+) (COLNUM) (Geo)H12O6V
  3052 V(III)O6(3+) (COLNUM) H12O6V
  3053 V(II)(H2O)6H12O6V
  3054 V(II)(H2O)6 (Geo)H12O6V
  3055 Vanadium hexacarbonyl (Geo)C6O6V
  3056 V(CO)6(-) (BOBHIJ) (Geo)C6O6V
  3057 V(CO)6(-) (BOBHIJ)C6O6V
  3058 V(II)O6(2+) (DATBUV) (Geo)C6H18O6V
  3059 V(IV)O6(2-) (BOBWEU) (Geo)C18H12O6V
  3060 V(IV)O6(2-) (BOBWEU)C18H12O6V
  3061 Vanadium(III) EDTA (Geo)C10H12N2O8V
  3062 Vanadium(III) EDTAC10H12N2O8V


ΔHf: 378.2 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 OPEN(2,5) PM7
V(III)O6(3+) (COLNUM)
 H=378.2 HR=PW91D
  V     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.18355017 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.18887247 +1   81.2972906 +1    0.0000000 +0     1     2     0
  O     2.12604869 +1   75.4798363 +1  -79.0930995 +1     1     2     3
  H     1.00229607 +1  127.3805151 +1  149.2867934 +1     2     1     3
  H     0.99949681 +1  130.4713212 +1  167.9885733 +1     2     1     5
  H     0.99984327 +1  127.8471914 +1 -141.7760919 +1     3     1     2
  H     0.99778508 +1  130.0957253 +1 -169.8243681 +1     3     1     7
  H     1.01080332 +1  128.4632123 +1 -136.6581023 +1     4     1     2
  H     1.00655228 +1  130.2184118 +1  178.8222767 +1     4     1     9
  O     2.19051597 +1   98.3182612 +1 -178.3913208 +1     1     4     2
  O     2.17809130 +1  100.0512674 +1  134.2632817 +1     1     2     6
  O     2.12023794 +1  108.8007874 +1  -79.2434049 +1     1     2    12
  H     1.00078501 +1  127.3432649 +1   29.7005282 +1    11     1     3
  H     0.99912990 +1  130.5993313 +1 -168.1260092 +1    11     1    14
  H     1.00211786 +1  126.7621368 +1  -40.1435364 +1    12     1     2
  H     0.99862556 +1  131.2139244 +1  169.9572955 +1    12     1    16
  H     1.01176147 +1  128.5094356 +1  -37.2521220 +1    13     1     2
  H     1.00755171 +1  130.1966850 +1 -177.7392117 +1    13     1    18