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

Nb(V)Cl4O2 (WIGKIG)   4769 Nb(V)Cl4O2 (WIGKIG)

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    #  Species Formula
  4759 Niobium trichloride (Geo)Cl3Nb
  4760 Niobium(III) trichlorideCl3Nb
  4761 Niobium(V) oxide trichloride (Geo)OCl3Nb
  4762 Niobium(V) oxide trichlorideOCl3Nb
  4763 Nb(V)Cl3N2O (ACYNNB10) (Geo)C4H6N2OCl3Nb
  4764 Nb(V)Cl3N2O (ACYNNB10)C4H6N2OCl3Nb
  4765 niobium(V) tetrachloride, cationCl4Nb
  4766 Nb(IV)Cl4N2 (CYANBA) (Geo)C4H6N2Cl4Nb
  4767 Nb(IV)Cl4N2 (CYANBA)C4H6N2Cl4Nb
  4768 Nb(V)Cl4O2 (WIGKIG) (Geo)C12H17O2Cl4Nb
  4769 Nb(V)Cl4O2 (WIGKIG) C12H17O2Cl4Nb
  4770 Nb(IV)Cl4P2 (CUHVIK) (Geo)C12H30P2Cl4Nb
  4771 Niobium pentachloride (Geo)Cl5Nb
  4772 Niobium(V) pentachlorideCl5Nb
  4773 Nb(V)Cl5N (CFNTNB) (Geo)HCNCl5Nb
  4774 Nb(V)Cl5N (CFNTNB)HCNCl5Nb
  4775 Nb(V)Cl6(-) (SIWLAL) (Geo)Cl6Nb
  4776 Niobium(V) hexachloride, anionCl6Nb
  4777 Nb(V)Cl5N (NUYDAM) (Geo)C2NCl8Nb
  4778 Nb(V)Cl5N (NUYDAM)C2NCl8Nb
  4779 Dimethyl niobium bromideC2H6BrNb


ΔHf: -244.9 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
Nb(V)Cl4O2 (WIGKIG)
 H=-244.9 HR=PW91D
 Nb     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.31526785 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.86817215 +1   82.0250095 +1    0.0000000 +0     1     2     0
  O     2.20899332 +1  104.8790411 +1 -178.6107374 +1     1     2     3
  C     1.36121166 +1  165.1996168 +1 -166.5526142 +1     3     2     1
  C     1.40062267 +1  118.3819533 +1 -105.6734962 +1     5     3     2
  C     1.39624562 +1  117.4314920 +1  176.3169815 +1     6     5     3
  C     1.39306084 +1  120.5446178 +1    0.3509035 +1     7     6     5
  C     1.48559323 +1  121.1788936 +1  179.6264243 +1     6     5     7
  C     1.44546919 +1  127.2677885 +1 -177.3556082 +1     4     1     2
  C     1.52809866 +1  106.8588933 +1 -175.7909923 +1    10     4     1
 Cl     2.33729464 +1   90.3282531 +1  -73.4883061 +1     1     2     4
 Cl     2.34373505 +1  167.4417555 +1  -94.7576219 +1     1     2    12
 Cl     2.33066962 +1   92.3406166 +1  146.8974416 +1     1     2    12
  C     1.44679107 +1  121.4044794 +1  176.1699284 +1     4     1    10
  C     1.40082329 +1  118.2444840 +1  177.3270562 +1     5     3     6
  C     1.39317761 +1  120.7250875 +1    0.1135589 +1     8     7     6
  C     1.52936060 +1  106.6154535 +1 -168.0675453 +1    15     4     1
  C     1.48553152 +1  121.1405522 +1    4.4921275 +1    16     5     3
  H     1.08807793 +1  119.5561461 +1  179.6551468 +1     7     6     8
  H     1.08846138 +1  119.6181944 +1  179.7604330 +1     8     7    17
  H     1.10175190 +1  112.2165960 +1   41.1868779 +1     9     6     5
  H     1.10330895 +1  110.9348408 +1 -119.4763385 +1     9     6    22
  H     1.09878308 +1  112.5313571 +1 -119.8439994 +1     9     6    23
  H     1.10564068 +1  105.3893635 +1  120.9548416 +1    10     4    11
  H     1.10583995 +1  105.7486376 +1  118.0195254 +1    10     4    25
  H     1.10562156 +1  111.2306118 +1   99.0453701 +1    11    10     4
  H     1.10286855 +1  111.9271244 +1  119.0284805 +1    11    10    27
  H     1.10644647 +1  105.5462444 +1 -120.5694179 +1    15     4    18
  H     1.10527652 +1  106.8994821 +1 -118.2973944 +1    15     4    29
  H     1.08808793 +1  119.9059106 +1  179.5818386 +1    17     8     7
  H     1.10297853 +1  111.7895789 +1 -142.4439042 +1    18    15     4
  H     1.10569789 +1  111.1447328 +1 -118.9648674 +1    18    15    32
  H     1.10177579 +1  112.1978929 +1  -41.7131225 +1    19    16     5
  H     1.10354445 +1  110.8725498 +1  119.5250280 +1    19    16    34
  H     1.09860187 +1  112.6251991 +1  119.8057338 +1    19    16    35