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

V(IV)O3N2 (BAWBUW)   3086 V(IV)O3N2 (BAWBUW)

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    #  Species Formula
  3076 Vanadium(III) fluoride (Geo)F3V
  3077 Vanadium(V) oxyfluoride (Geo)OF3V
  3078 Vanadium(IV) tetrafluoride 2EF4V
  3079 Vanadium(V) pentafluorideF5V
  3080 Vanadium pentafluoride (Geo)F5V
  3081 Vanadium(V) hexafluoride (Geo)F6V
  3082 V(IV)F6 2T2gF6V
  3083 V(II)CpCP2 (DACFUI) (Geo)C12H24P2V
  3084 Vanadium sulfide, cation (Geo)SV
  3085 V(IV)O3N2 (BAWBUW) (Geo)C12H18N2O2SV
  3086 V(IV)O3N2 (BAWBUW) C12H18N2O2SV
  3087 VC8S (CUDNIY) (Geo)C10H11O3SV
  3088 VC8S (CUDNIY)C10H11O3SV
  3089 V(IV)O2N3 (ASAVAR) (Geo)C20H16N4O5SV
  3090 Vanadium PH2 SH NH2 (Geo)H5NPSV
  3091 V(IV)S4O(2-) (CAVWAX) (Geo)C4H8OS4V
  3092 V(IV)S4O(2-) (CAVWAX)C4H8OS4V
  3093 V(IV)S5 (CUSPOV) (Geo)C4H8S5V
  3094 V(IV)S5 (CUSPOV)C4H8S5V
  3095 V(V)S6O (BIRYOO10) (Geo)C9H15O4S6V
  3096 V(V)S6O (BIRYOO10)C9H15O4S6V


ΔHf: -125.3 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.
  
 UHF PULAY PM7
V(IV)O3N2 (BAWBUW)
 H=-125.3 HR=PW91D
  V     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.05941910 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.79663496 +1  106.6932012 +1    0.0000000 +0     1     2     0
  O     1.79853629 +1   96.1595079 +1  101.2730324 +1     1     2     3
  N     2.06938945 +1   90.1706174 +1   84.4447419 +1     1     2     4
  N     2.05948396 +1  105.6886016 +1   84.4676465 +1     1     2     5
  C     2.35025237 +1  175.4952463 +1   62.1985729 +1     4     1     2
  C     1.29362638 +1  140.6859738 +1 -166.4285722 +1     4     1     3
  C     1.37633912 +1  120.8941842 +1    3.5270225 +1     8     4     1
  C     1.31770032 +1  128.7908653 +1  -91.8984109 +1     5     1     2
  C     1.50846743 +1  123.6545560 +1  175.0006794 +1    10     5     1
  C     1.46892878 +1  108.1129741 +1  174.8405782 +1     5     1    10
  C     1.46739562 +1  111.4835012 +1  -85.2812059 +1     6     1     2
  C     1.32107129 +1  127.2198023 +1 -173.8053056 +1     6     1    13
  C     1.51193417 +1  120.6992281 +1  178.6479881 +1    14     6     1
  C     1.42744325 +1  123.0987211 +1 -178.1429773 +1    14     6    15
  C     1.29089342 +1  140.0287938 +1  -96.0733128 +1     3     1     2
  C     1.49450063 +1  114.7639782 +1  173.8245994 +1    17     3     1
  H     1.09940321 +1  124.3648192 +1   71.8923200 +1     7     4     9
  H     1.10029547 +1  121.5004897 +1 -149.3132846 +1     7     4    19
  H     1.10313746 +1   81.4337173 +1 -105.1387735 +1     7     4    20
  H     1.08437964 +1  119.2973168 +1  178.8151145 +1     9     8     4
  H     1.09544810 +1  114.1904152 +1   13.1210543 +1    11    10     5
  H     1.10155612 +1  109.9812592 +1 -120.8326183 +1    11    10    23
  H     1.10058119 +1  110.7498398 +1 -118.3346151 +1    11    10    24
  H     1.11622517 +1  112.5050455 +1  157.5608791 +1    12     5     1
  H     1.12045439 +1  109.1029347 +1  118.8074661 +1    12     5    26
  H     1.11896116 +1  109.1309033 +1 -104.4845153 +1    13     6     1
  H     1.11725342 +1  111.5833211 +1 -118.6502522 +1    13     6    28
  H     1.09887832 +1  111.1644502 +1  -61.6321983 +1    15    14     6
  H     1.09867667 +1  111.3915507 +1  120.9127312 +1    15    14    30
  H     1.09886848 +1  112.1503469 +1  119.6145456 +1    15    14    31
  H     1.08348768 +1  117.6973168 +1 -177.1662796 +1    16    14     6
  H     1.09701286 +1  112.3854401 +1  152.5617067 +1    18    17     3
  H     1.10221533 +1  110.2836974 +1  120.6702632 +1    18    17    34
  H     1.10293203 +1  110.9853410 +1  117.9438188 +1    18    17    35