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

V(V)2O8N4 (CEKHUV)   3123 V(V)2O8N4 (CEKHUV)

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    #  Species Formula
  3113 Vanadium(IV) chloride (Geo)Cl4V
  3114 d2 [V(III)Cl4]- 3A2 -- 3T1 (P)Cl4V
  3115 Vanadium(V) oxide tetrachloride, anion (Geo)OCl4V
  3116 Vanadium(V) pentachlorideCl5V
  3117 Vanadium(V) pentachloride (Geo)Cl5V
  3118 Vanadium(V) hexachloride (Geo)Cl6V
  3119 Vanadium, dimer (Geo)V2
  3120 V2C16 (CAMXAP) (Geo)C16H16V2
  3121 V(IV)2O6 (BIWDIU) (Geo)C12H20O8V2
  3122 V(V)2O8N4 (CEKHUV) (Geo)C22H20N4O8V2
  3123 V(V)2O8N4 (CEKHUV) C22H20N4O8V2
  3124 V(V)2O10 (BAFNEB) (Geo)C14H26O10V2
  3125 V(IV)2F6O4(2-) (BAHLUR) (Geo)H4O4F6V2
  3126 V2C10O8 (CPVFAC) (Geo)C18H10O8F12V2
  3127 V(III)2S8Cl2 (ALACIZ) (Geo)C28H24S8Cl2V2
  3128 Vanadium(II) chloride, dimerCl4V2
  3129 Vanadium(II) chloride, dimer (Geo)Cl4V2
  3130 V2Cl6Cl6V2
  3131 V2Cl6 (Geo)Cl6V2
  3132 V(IV)2Cl9(-) (DOTPAD) (Geo)Cl9V2
  3133 V(IV)2Cl9(-) (DOTPAD)Cl9V2


ΔHf: -352.9 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.
  
 PULAY PM7
V(V)2O8N4 (CEKHUV)
 H=-352.9 HR=PW91D
  V     0.00000000 +0   0.00000000 +0   0.00000000 +0
  O     1.89359009 +1   0.00000000 +0   0.00000000 +0
  O     4.22963614 +1   2.24609714 +1   0.00000000 +0
  N     0.39126105 +1  -2.21598855 +1   0.24618942 +1
  C     3.17230928 +1   0.05130961 +1  -0.16161843 +1
  O    -0.95341944 +1  -0.24202536 +1  -1.23832864 +1
  O    -0.57070613 +1   0.18145098 +1   1.44563889 +1
  N     0.26993243 +1   2.18823896 +1  -0.34209166 +1
  C    -0.72574211 +1  -2.93748036 +1  -0.01899435 +1
  C     1.56609394 +1  -4.26007344 +1   0.72811515 +1
  C    -0.74024767 +1  -4.33409430 +1   0.06440557 +1
  C     1.51434136 +1  -2.86376651 +1   0.62668787 +1
  C     0.42517842 +1  -5.00132612 +1   0.43774482 +1
  C    -0.65876397 +1   2.78127541 +1  -1.13296093 +1
  C     1.10878228 +1   2.96838976 +1   0.38691025 +1
  C     1.05590037 +1   4.36257462 +1   0.33803127 +1
  C     0.10243247 +1   4.97372571 +1  -0.47908599 +1
  C    -0.76922058 +1   4.18235704 +1  -1.21347892 +1
  H    -1.63531455 +1  -2.37331326 +1  -0.31078703 +1
  H     2.49202208 +1  -4.74520252 +1   1.03024780 +1
  H    -1.65193296 +1  -4.88173584 +1  -0.16046734 +1
  H     2.40146399 +1  -2.23875512 +1   0.85203431 +1
  H     0.43996198 +1  -6.08964380 +1   0.50525419 +1
  H    -1.33631848 +1   2.12195434 +1  -1.71318333 +1
  H     1.83549605 +1   2.44682210 +1   1.03382994 +1
  H     1.74743601 +1   4.95523497 +1   0.93032627 +1
  H     0.04421015 +1   6.05989823 +1  -0.53461168 +1
  H    -1.51675102 +1   4.61850482 +1  -1.87036308 +1
  O     3.91829300 +1  -0.88548091 +1  -0.00013912 +1
  V     1.96998703 +1   1.98488095 +1  -3.30274282 +1
  O     3.12970952 +1   1.67907292 +1  -1.83396610 +1
  C     3.59592143 +1   1.45051500 +1  -0.65294817 +1
  N     2.77368150 +1   4.07267052 +1  -2.98728235 +1
  C     2.10933858 +1   4.91670840 +1  -3.81573819 +1
  C     2.31238624 +1   6.30041283 +1  -3.77623901 +1
  C     3.22672851 +1   6.82337912 +1  -2.86313642 +1
  C     3.92174728 +1   5.95540101 +1  -2.02683685 +1
  C     3.67477253 +1   4.57927704 +1  -2.11838412 +1
  H     4.21418339 +1   3.85307963 +1  -1.47777869 +1
  H     4.64950751 +1   6.32657877 +1  -1.30818082 +1
  H     3.39708119 +1   7.89880634 +1  -2.80903777 +1
  H     1.76061308 +1   6.94915800 +1  -4.45178113 +1
  H     1.38928937 +1   4.46549634 +1  -4.53026619 +1
  O     2.69965829 +1   1.76331930 +1  -4.66816977 +1
  O     0.47745110 +1   2.50443916 +1  -3.24448882 +1
  N     1.46748770 +1  -0.17355117 +1  -3.04066374 +1
  C     2.39402828 +1  -1.15027053 +1  -2.86342659 +1
  C     2.08462095 +1  -2.50347280 +1  -3.01178173 +1
  C     0.78249566 +1  -2.86322948 +1  -3.36436332 +1
  C    -0.16516827 +1  -1.86894386 +1  -3.56355005 +1
  C     0.20359370 +1  -0.52200817 +1  -3.38761063 +1
  H    -0.53393341 +1   0.29450078 +1  -3.53622833 +1
  H    -1.19192167 +1  -2.10692668 +1  -3.82849576 +1
  H     0.51786124 +1  -3.91304626 +1  -3.48379383 +1
  H     2.85061934 +1  -3.25807592 +1  -2.85595426 +1
  H     3.41548821 +1  -0.82324965 +1  -2.60298835 +1