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

ga(iii)cncl2 (afajum)   3831 Ga(III)CNCl2 (AFAJUM)

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    #  Species Formula
  3821 Ga(CH3O)2(CH3S) (Geo)C3H9O2SGa
  3822 [Ga(III)F2](+).H2SH2F2SGa
  3823 [Ga(III)F2](+).H2S (Geo)H2F2SGa
  3824 Ga(III)S6 (EDTCGA01) (Geo)C15H30N3S6Ga
  3825 Ga(III)S6 (EDTCGA01)C15H30N3S6Ga
  3826 Gallium chloride (Geo)ClGa
  3827 Gallium chlorideClGa
  3828 Chlorotrimethyl gallium, anion (Geo)C3H9ClGa
  3829 Dichlorodimethyl gallium, anion (Geo)C2H6Cl2Ga
  3830 Ga(III)CNCl2 (AFAJUM) (Geo)C5H15N2Cl2Ga
  3831 Ga(III)CNCl2 (AFAJUM) C5H15N2Cl2Ga
  3832 Ga(III)N2Cl2 (ABISOT) (Geo)C10H23N2Cl2Ga
  3833 Ga(III)N2Cl2 (ABISOT)C10H23N2Cl2Ga
  3834 Gallium trichloride (Geo)Cl3Ga
  3835 Gallium trichlorideCl3Ga
  3836 Trichloromethyl gallium, anion (Geo)CH3Cl3Ga
  3837 Gallium trichloride-ammonia (Geo)H3NCl3Ga
  3838 Gallium trichloride - ammonia complexH3NCl3Ga
  3839 Ga(III)Cl4(-) (AMIFIL) (Geo)Cl4Ga
  3840 Ga(III)Cl4(-) (AMIFIL)Cl4Ga
  3841 Gallium tetrachloride, anion (Geo)Cl4Ga


ΔHf: -103.5 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
Ga(III)CNCl2 (AFAJUM)
 H=-103.5 HR=PW91D
 Ga     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.14694742 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.14355921 +1  109.4609888 +1    0.0000000 +0     1     2     0
  N     2.09632389 +1   93.1382510 +1  100.8459901 +1     1     2     3
  C     1.95698982 +1  120.2472329 +1  114.3353575 +1     1     2     4
  H     1.03706080 +1  108.3671067 +1   10.4486517 +1     4     1     2
  N     1.45283395 +1  120.0725810 +1 -125.0217688 +1     4     1     6
  H     1.03509576 +1  108.1197923 +1  -21.3938952 +1     7     4     1
  C     1.50480387 +1  114.6391863 +1  122.8374443 +1     7     4     8
  C     1.53039006 +1  114.1330585 +1  -58.8241344 +1     9     7     4
  H     1.09565758 +1  113.1800636 +1   67.5508222 +1    10     9     7
  H     1.09826895 +1  112.4629296 +1 -121.6509244 +1    10     9    11
  H     1.09733967 +1  110.9354843 +1 -119.0821356 +1    10     9    12
  C     1.53700811 +1  108.8290594 +1  123.6280706 +1     9     7    10
  H     1.09402403 +1  112.9478749 +1  -75.2569104 +1    14     9     7
  H     1.09743728 +1  110.5789217 +1 -119.2701198 +1    14     9    15
  H     1.09748032 +1  111.1821821 +1 -118.7827296 +1    14     9    16
  C     1.54100976 +1  103.7860229 +1  116.9609500 +1     9     7    14
  H     1.09759825 +1  111.4287165 +1  -53.3276373 +1    18     9     7
  H     1.09568861 +1  110.8034189 +1 -119.6801593 +1    18     9    19
  H     1.09677094 +1  111.9564005 +1 -119.6453879 +1    18     9    20
  H     1.09052210 +1  110.9219691 +1  -23.7156929 +1     5     1     2
  H     1.08840995 +1  111.6062841 +1 -121.7988865 +1     5     1    22
  H     1.09358926 +1  109.4854742 +1 -119.3567465 +1     5     1    23
  H     1.03780791 +1  110.0951586 +1 -119.5790217 +1     4     1     7