Accuracy

ga(iii)s6 (edtcga01)   3823 Ga(III)S6 (EDTCGA01)

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    #  Species Formula
  3813 [Ga(III)F2.(Me2N)](+) (Geo)C2H6NF2Ga
  3814 Gallium trifluoride (Geo)F3Ga
  3815 Gallium trifluorideF3Ga
  3816 Ga(III)F6(3-) (BUYFOQ01) (Geo)F6Ga
  3817 Ga(III)F6(3-) (BUYFOQ01)F6Ga
  3818 Ga(CH3O)2(CH3S)C3H9O2SGa
  3819 Ga(CH3O)2(CH3S) (Geo)C3H9O2SGa
  3820 [Ga(III)F2](+).H2SH2F2SGa
  3821 [Ga(III)F2](+).H2S (Geo)H2F2SGa
  3822 Ga(III)S6 (EDTCGA01) (Geo)C15H30N3S6Ga
  3823 Ga(III)S6 (EDTCGA01) C15H30N3S6Ga
  3824 Gallium chloride (Geo)ClGa
  3825 Gallium chlorideClGa
  3826 Chlorotrimethyl gallium, anion (Geo)C3H9ClGa
  3827 Dichlorodimethyl gallium, anion (Geo)C2H6Cl2Ga
  3828 Ga(III)CNCl2 (AFAJUM) (Geo)C5H15N2Cl2Ga
  3829 Ga(III)CNCl2 (AFAJUM)C5H15N2Cl2Ga
  3830 Ga(III)N2Cl2 (ABISOT) (Geo)C10H23N2Cl2Ga
  3831 Ga(III)N2Cl2 (ABISOT)C10H23N2Cl2Ga
  3832 Gallium trichloride (Geo)Cl3Ga
  3833 Gallium trichlorideCl3Ga


ΔHf: -71.2 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
Ga(III)S6 (EDTCGA01)
 H=-71.2 HR=PW91D
 Ga     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.45225615 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.45317575 +1   72.5393958 +1    0.0000000 +0     1     2     0
  S     2.45109002 +1   95.2686840 +1  165.5360811 +1     1     2     3
  N     2.72011355 +1  111.4784043 +1    0.0853963 +1     3     1     2
  N     2.71953149 +1  111.4701207 +1  -99.2287599 +1     4     1     2
  C     1.32403697 +1   32.2231128 +1   -0.0803524 +1     5     3     1
  C     1.32409457 +1   32.2568888 +1    0.3067042 +1     6     4     1
  C     1.47790806 +1   90.3970962 +1  179.5479130 +1     5     3     7
  H     1.11382221 +1  108.8690236 +1  148.9006858 +1     9     5     3
  H     1.11774684 +1  110.4263773 +1 -115.4449620 +1     9     5    10
  C     1.52892036 +1  110.6814335 +1 -122.6819469 +1     9     5    11
  H     1.09653075 +1  110.8673832 +1  179.7948016 +1    12     9     5
  H     1.10107411 +1  111.5841067 +1 -119.0529513 +1    12     9    13
  H     1.09512477 +1  112.2159591 +1 -120.2615796 +1    12     9    14
  C     1.47793629 +1  154.8234258 +1  179.6112137 +1     5     3     9
  H     1.11382690 +1  108.8620662 +1  149.3048851 +1    16     5     3
  H     1.11777523 +1  110.4528673 +1 -115.4036221 +1    16     5    17
  C     1.52886379 +1  110.6841762 +1 -122.6807798 +1    16     5    18
  H     1.09654659 +1  110.8672003 +1  179.5807277 +1    19    16     5
  H     1.10107783 +1  111.5727461 +1 -119.0484743 +1    19    16    20
  H     1.09516847 +1  112.2131141 +1 -120.2642221 +1    19    16    21
  C     1.47805531 +1  154.8821327 +1    1.8443074 +1     6     4     8
  H     1.11378856 +1  108.8665835 +1  146.7958780 +1    23     6     4
  H     1.11778895 +1  110.4518814 +1 -115.4242954 +1    23     6    24
  C     1.52883756 +1  110.6803073 +1 -122.6815468 +1    23     6    25
  H     1.09654817 +1  110.8675537 +1  179.5888554 +1    26    23     6
  H     1.10111559 +1  111.5706092 +1 -119.0601147 +1    26    23    27
  H     1.09510516 +1  112.2186125 +1 -120.2619289 +1    26    23    28
  S     2.45149008 +1  161.0908275 +1  143.8228332 +1     1     2     4
  C     1.74865114 +1   87.6826757 +1  -50.9535970 +1    30     1     2
  S     1.74893312 +1  112.1214961 +1   -0.1074630 +1    31    30     1
  S     1.74875071 +1  123.9451067 +1  179.9441604 +1     8     6     4
  C     1.47792964 +1   90.3650187 +1  178.1543137 +1     6     4    23
  H     1.11390013 +1  108.8065597 +1  149.2673916 +1    34     6     4
  H     1.11772938 +1  110.3943677 +1 -115.3967587 +1    34     6    35
  C     1.52883961 +1  110.7793728 +1 -122.7563160 +1    34     6    36
  H     1.09659035 +1  110.8569575 +1  179.5349487 +1    37    34     6
  H     1.10113803 +1  111.6099678 +1 -119.0440654 +1    37    34    38
  H     1.09513314 +1  112.2192691 +1 -120.2950173 +1    37    34    39
  N     1.32411220 +1  123.8940348 +1  179.8539632 +1    31    30    32
  C     1.47787900 +1  122.6150860 +1  179.6098655 +1    41    31    30
  H     1.11381437 +1  108.8566989 +1  149.0892919 +1    42    41    31
  H     1.11774602 +1  110.4354943 +1 -115.4264152 +1    42    41    43
  C     1.52886195 +1  110.6780032 +1 -122.6934852 +1    42    41    44
  H     1.09657471 +1  110.8662108 +1  179.3472070 +1    45    42    41
  H     1.10106342 +1  111.5994379 +1 -119.0396236 +1    45    42    46
  H     1.09512254 +1  112.2062613 +1 -120.2669861 +1    45    42    47
  C     1.47800355 +1  122.6069890 +1 -179.9301416 +1    41    31    42
  H     1.11378489 +1  108.8748417 +1  149.0058302 +1    49    41    31
  H     1.11776394 +1  110.4265126 +1 -115.4334508 +1    49    41    50
  C     1.52885698 +1  110.6874860 +1 -122.7084409 +1    49    41    51
  H     1.09654211 +1  110.8695139 +1  179.9036683 +1    52    49    41
  H     1.10117255 +1  111.5706358 +1 -119.0561517 +1    52    49    53
  H     1.09515890 +1  112.2268069 +1 -120.2669911 +1    52    49    54