Accuracy

Zr(IV)2F8N2 (FELKAI)   4707 Zr(IV)2F8N2 (FELKAI)

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    #  Species Formula
  4697 Zirconium dibromideBr2Zr
  4698 Zirconium(IV) oxide dibromideOBr2Zr
  4699 Zirconium(IV) oxide dibromide (Geo)OBr2Zr
  4700 Zirconium tribromideBr3Zr
  4701 Zirconium tetrabromideBr4Zr
  4702 Zirconium tetrabromide (Geo)Br4Zr
  4703 Zr(IV)Br4N2 (FIMZUW10) (Geo)C4H6N2Br4Zr
  4704 Zr(IV)Br4N2 (FIMZUW10)C4H6N2Br4Zr
  4705 Zirconium hexabromide, dianion (Geo)Br6Zr
  4706 Zr(IV)2F8N2 (FELKAI) (Geo)C4H6N2Cl8Zr2
  4707 Zr(IV)2F8N2 (FELKAI) C4H6N2Cl8Zr2
  4708 Niobium, cationNb
  4709 Niobium, atomNb
  4710 Dicyclopentadienyl Niobium(II)C10H10Nb
  4711 Dicyclopentadienyl Niobium(II) (Geo)C10H10Nb
  4712 Nb(II)(NH3)6H18N6Nb
  4713 Nb(II)(NH3)6 (Geo)H18N6Nb
  4714 Niobium hexanitrile, anion (Geo)C6N6Nb
  4715 Niobium hexanitrile, anionC6N6Nb
  4716 Niobium(I) oxide (Geo)ONb
  4717 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