Accuracy

be(ii)cl3n(-) (fasqum)   2571 Be(II)Cl3N(-) (FASQUM)

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    #  Species Formula
  2561 TrichloromethylCCl3
  2562 Chloroform (Geo)HCCl3
  2563 ChloroformHCCl3
  2564 TrichloroethyleneHC2Cl3
  2565 1,1,1-TrichloroethaneC2H3Cl3
  2566 1,2,2-TrichloroethaneC2H3Cl3
  2567 1,2,3-TrichlorobenzeneC6H3Cl3
  2568 1,2,4-TrichlorobenzeneC6H3Cl3
  2569 1,3,5-TrichlorobenzeneC6H3Cl3
  2570 Be(II)Cl3N(-) (FASQUM) (Geo)H7BeC2NCl3
  2571 Be(II)Cl3N(-) (FASQUM) H7BeC2NCl3
  2572 B3N3Cl3H3H3B3N3Cl3
  2573 TrichloroacetaldehydeHC2OCl3
  2574 B3O3Cl3B3O3Cl3
  2575 Trichlorofluoromethane (Geo)CFCl3
  2576 FluorotrichloromethaneCFCl3
  2577 1,1',2-Trichloro-1,2,2'-trifluoroethaneC2F3Cl3
  2578 Aluminum trichloride (Geo)AlCl3
  2579 Aluminum trichlorideAlCl3
  2580 Al(III)Cl3N (CMAMAL01) (Geo)C3H9NAlCl3
  2581 Al(III)Cl3N (CMAMAL01)C3H9NAlCl3


ΔHf: -223.1 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.
  
 CHARGE=-1 PM7
Be(II)Cl3N(-) (FASQUM)
 H=-223.1 HR=PW91D
 Be     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     1.95486841 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     1.95409747 +1  112.6781108 +1    0.0000000 +0     1     2     0
 Cl     1.94832765 +1  115.2647856 +1 -134.8938789 +1     1     2     3
  N     1.78742085 +1  102.6121964 +1 -115.1844666 +1     1     2     4
  H     1.02830421 +1  105.9927259 +1  -58.0360834 +1     5     1     2
  C     1.48440558 +1  108.8285902 +1 -119.3754876 +1     5     1     6
  H     1.09612880 +1  113.0427730 +1 -178.6349060 +1     7     5     1
  H     1.10842507 +1  109.3973564 +1 -121.7876972 +1     7     5     8
  H     1.10795718 +1  109.7684386 +1 -116.1392360 +1     7     5     9
  C     1.48449146 +1  108.8682864 +1 -121.3682607 +1     5     1     7
  H     1.10804881 +1  109.8050037 +1   56.2579888 +1    11     5     1
  H     1.10836633 +1  109.3346576 +1 -116.0747788 +1    11     5    12
  H     1.09609168 +1  113.0235002 +1 -121.8801937 +1    11     5    13