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

V(IV)O3N3 (CAGSAE)   3049 V(IV)O3N3 (CAGSAE)

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    #  Species Formula
  3039 VC10(+) (BOBHIJ) (Geo)C14H14O4V
  3040 VC10(+) (BOBHIJ)C14H14O4V
  3041 V(V)O4N2(-) (BALLIJ) (Geo)C18H12N2O4V
  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


ΔHf: -206.6 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
V(IV)O3N3 (CAGSAE)
 H=-206.6 HR=PW91D
  V     0.03691918 +1   0.02567528 +1  -0.05649143 +1
  O     1.59140085 +1  -0.01645750 +1   0.01191973 +1
  O    -0.36265955 +1   1.85451308 +1  -0.06634546 +1
  O    -0.34291904 +1  -0.39369421 +1  -1.84805884 +1
  O    -1.55139922 +1   3.72618773 +1   0.01666288 +1
  O    -1.54411919 +1  -0.66798077 +1  -3.69810564 +1
  N    -2.39329729 +1   0.22169678 +1  -0.32452455 +1
  N    -0.52881778 +1   0.06363013 +1   2.03224522 +1
  N    -0.49571853 +1  -2.01557940 +1   0.40509340 +1
  C    -0.40192863 +1   1.13601514 +1   2.84983370 +1
  C    -0.92199635 +1   1.15064565 +1   4.14099334 +1
  C    -1.59420619 +1   0.00754203 +1   4.61453166 +1
  C    -1.70889324 +1  -1.10401074 +1   3.81271963 +1
  C    -1.14767677 +1  -1.08826972 +1   2.50317529 +1
  C    -1.13389417 +1  -2.20690133 +1   1.62525160 +1
  C    -1.68522347 +1  -3.48297986 +1   1.94189946 +1
  C    -1.53298899 +1  -4.52612781 +1   1.06026108 +1
  C    -0.83223827 +1  -4.33175667 +1  -0.14720899 +1
  C    -0.32949042 +1  -3.06648895 +1  -0.43359042 +1
  C    -1.48335899 +1   2.53070882 +1  -0.11364360 +1
  C    -2.74301369 +1   1.66538087 +1  -0.33276715 +1
  C    -2.72351880 +1  -0.45107188 +1  -1.60561720 +1
  C    -1.46946674 +1  -0.50280949 +1  -2.50827414 +1
  H     0.13564974 +1   2.00809218 +1   2.43408387 +1
  H    -0.80856445 +1   2.02471857 +1   4.77102671 +1
  H    -2.01344315 +1   0.01202872 +1   5.62072740 +1
  H    -2.20669068 +1  -2.00235975 +1   4.16282879 +1
  H    -2.20666447 +1  -3.61274070 +1   2.88475576 +1
  H    -1.94346957 +1  -5.50998641 +1   1.28657962 +1
  H    -0.68376507 +1  -5.15434683 +1  -0.83588528 +1
  H     0.22789667 +1  -2.86427970 +1  -1.36603371 +1
  H    -2.86472128 +1  -0.25470078 +1   0.46139453 +1
  H    -3.20869855 +1   1.99190384 +1  -1.29133633 +1
  H    -3.47145339 +1   1.91046126 +1   0.47300124 +1
  H    -3.54957224 +1   0.04165237 +1  -2.16444257 +1
  H    -3.04903659 +1  -1.50180337 +1  -1.42162173 +1