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

Zr(IV)2F8N2 (FELKAI)   4709 Zr(IV)2F8N2 (FELKAI)

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    #  Species Formula
  4699 Zirconium dibromideBr2Zr
  4700 Zirconium(IV) oxide dibromideOBr2Zr
  4701 Zirconium(IV) oxide dibromide (Geo)OBr2Zr
  4702 Zirconium tribromideBr3Zr
  4703 Zirconium tetrabromideBr4Zr
  4704 Zirconium tetrabromide (Geo)Br4Zr
  4705 Zr(IV)Br4N2 (FIMZUW10) (Geo)C4H6N2Br4Zr
  4706 Zr(IV)Br4N2 (FIMZUW10)C4H6N2Br4Zr
  4707 Zirconium hexabromide, dianion (Geo)Br6Zr
  4708 Zr(IV)2F8N2 (FELKAI) (Geo)C4H6N2Cl8Zr2
  4709 Zr(IV)2F8N2 (FELKAI) C4H6N2Cl8Zr2
  4710 Niobium, cationNb
  4711 Niobium, atomNb
  4712 Dicyclopentadienyl Niobium(II)C10H10Nb
  4713 Dicyclopentadienyl Niobium(II) (Geo)C10H10Nb
  4714 Nb(II)(NH3)6H18N6Nb
  4715 Nb(II)(NH3)6 (Geo)H18N6Nb
  4716 Niobium hexanitrile, anion (Geo)C6N6Nb
  4717 Niobium hexanitrile, anionC6N6Nb
  4718 Niobium(I) oxide (Geo)ONb
  4719 Niobium(I) oxideONb


ΔHf: -414.2 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.
  
 PM7
Zr(IV)2F8N2 (FELKAI)
 H=-414.2 HR=PW91D
 Zr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Zr     3.93734533 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.56969169 +1   40.1172215 +1    0.0000000 +0     1     2     0
 Cl     2.39595829 +1  124.5382807 +1 -153.7729900 +1     1     2     3
 Cl     2.43906308 +1   94.9280270 +1 -116.9228230 +1     1     2     4
  N     2.41806212 +1   66.6664160 +1 -179.4336719 +1     1     2     5
  C     1.15954491 +1  110.2491728 +1 -179.1172615 +1     6     2     1
  C     1.43177494 +1  179.7088549 +1  174.1169352 +1     7     6     3
 Cl     2.39439423 +1  124.8487976 +1 -154.3401062 +1     2     1     3
 Cl     2.39587932 +1  124.7460294 +1  127.9120465 +1     2     1     9
 Cl     2.43663751 +1   94.3236593 +1  116.1623045 +1     2     1    10
  N     2.41792986 +1   66.4806697 +1 -179.4718071 +1     2     1    11
  C     1.15984845 +1  106.1967596 +1 -178.9857052 +1    12     1     2
  C     1.43181528 +1  179.9770773 +1 -159.6923964 +1    13    12    10
  H     1.10761558 +1  112.3913171 +1 -128.7387437 +1     8     7    11
  H     1.11625572 +1  111.4242210 +1  119.6831769 +1     8     7    15
  H     1.10832625 +1  112.2741120 +1  119.0443498 +1     8     7    16
  H     1.11289235 +1  111.6058684 +1  -58.1211038 +1    14    13     5
  H     1.10593318 +1  112.8215478 +1 -121.3807604 +1    14    13    18
  H     1.11293548 +1  111.5550289 +1 -121.3074627 +1    14    13    19
 Cl     2.57285224 +1   39.9952157 +1  -89.8380412 +1     2     1    12
 Cl     2.39661071 +1  124.5360576 +1   62.6552077 +1     1     2     6