Accuracy

li(i)2br2n4 (sajvee01)   4274 Li(I)2Br2N4 (SAJVEE01)

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    #  Species Formula
  4264 Lithium bromide, dimer (Geo)Li2Br2
  4265 Lithium bromide, dimerLi2Br2
  4266 Beryllium dibromide (Geo)BeBr2
  4267 Beryllium dibromideBeBr2
  4268 Dibromoborane (1)HBBr2
  4269 Dibromomethane (Geo)CH2Br2
  4270 DibromomethaneCH2Br2
  4271 1,1-DibromoethaneC2H4Br2
  4272 1,4-DibromobutaneC4H8Br2
  4273 Li(I)2Br2N4 (SAJVEE01) (Geo)C12H32Li2N4Br2
  4274 Li(I)2Br2N4 (SAJVEE01) C12H32Li2N4Br2
  4275 Carbonyl bromideCOBr2
  4276 Carbonyl bromide (Geo)COBr2
  4277 1,2-Dibromocyclobutene-3,4-dione (Geo)C4O2Br2
  4278 Be(II)O2Br2 (QQQDPY01) (Geo)H20BeC8O2Br2
  4279 Be(II)O2Br2 (QQQDPY01)H20BeC8O2Br2
  4280 Li(I)2Br2O4 (DECXEO01) (Geo)C12H24Li2O4Br2
  4281 Li(I)2Br2O4 (DECXEO01)C12H24Li2O4Br2
  4282 DibromofluoroboraneBFBr2
  4283 DifluorodibromomethaneCF2Br2
  4284 1,2-DibromotetrafluoroethaneC2F4Br2


ΔHf: -178.6 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
Li(I)2Br2N4 (SAJVEE01)
 H=-178.6 HR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Li     3.14143408 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.55474280 +1   52.8210589 +1    0.0000000 +0     2     1     0
  N     2.23764352 +1  121.2296402 +1  -88.3703496 +1     1     2     3
  N     2.23988792 +1  119.9632230 +1  -92.3330541 +1     2     1     3
  C     1.48274504 +1  111.4388563 +1  -66.0572271 +1     4     1     2
  C     1.48149899 +1  111.8734214 +1  123.0780583 +1     4     1     6
  C     1.48645122 +1  102.4531122 +1  119.1176706 +1     4     1     7
  C     1.55021290 +1  110.9621084 +1  -41.0405541 +1     8     4     1
  C     2.44993069 +1   99.7489670 +1   99.4483331 +1     9     8     4
  C     2.42154996 +1   59.8886643 +1 -148.5795703 +1    10     9     8
  C     3.09159745 +1  124.4695373 +1 -136.2365935 +1     2     1     5
  C     2.42126952 +1   69.4177514 +1 -142.2292340 +1    12     2     1
  C     2.43228795 +1   62.1617649 +1  -66.7983394 +1    12     2    13
  C     1.48647730 +1  102.4085564 +1 -175.1747987 +1     5     2     1
  C     1.48135293 +1  112.1695953 +1  119.2247510 +1     5     2    15
  C     1.48278797 +1  111.2079555 +1  123.0919822 +1     5     2    16
  H     1.10618338 +1  109.3862288 +1   64.7709992 +1     6     4     1
  H     1.09961882 +1  114.1490219 +1  121.2453927 +1     6     4    18
  H     1.10464854 +1  110.2073946 +1  122.0822767 +1     6     4    19
  H     1.09996527 +1  114.0860286 +1  176.5124265 +1     7     4     1
  H     1.10415524 +1  110.4313777 +1 -122.0125500 +1     7     4    21
  H     1.10605590 +1  109.3821413 +1 -116.7392111 +1     7     4    22
  H     1.11348515 +1  109.2951349 +1  121.1464061 +1     8     4     9
  H     1.11270841 +1  112.3457539 +1  117.1871826 +1     8     4    24
  H     1.11595107 +1  109.5085095 +1 -154.1378984 +1     9     8    10
  H     1.11218943 +1  108.6308142 +1 -115.2686779 +1     9     8    26
  H     1.10457536 +1  143.8586898 +1   37.6593116 +1    10     9    11
  H     1.10275069 +1   91.4611228 +1  122.0881246 +1    10     9    28
  H     1.10088690 +1   94.8575969 +1  108.1419284 +1    10     9    29
  H     1.09998047 +1   94.5936028 +1  -92.6742837 +1    11    10     9
  H     1.10723022 +1  145.2878339 +1  131.0306280 +1    11    10    31
  H     1.10377204 +1   90.1419560 +1  120.8190702 +1    11    10    32
  H     1.10717223 +1   80.5633012 +1  -95.6634842 +1    12     2    14
  H     1.10000925 +1  156.1395804 +1  113.0498007 +1    12     2    34
  H     1.10387820 +1   89.9261284 +1  139.8222566 +1    12     2    35
  H     1.10470423 +1   90.1704709 +1   89.7380867 +1    13    12     2
  H     1.10087676 +1   94.1088902 +1  107.9795256 +1    13    12    37
  H     1.10267315 +1  145.5253344 +1  130.6161909 +1    13    12    38
  H     1.11218139 +1   99.8035421 +1  161.9905146 +1    14    12     2
  H     1.11592644 +1   82.1998863 +1  104.9263425 +1    14    12    40
  H     1.11259953 +1  112.3558333 +1  162.6424927 +1    15     5     2
  H     1.11353266 +1  109.3369007 +1  117.1797779 +1    15     5    42
  H     1.10600600 +1  109.3852527 +1   62.0504258 +1    16     5     2
  H     1.09991306 +1  114.1061815 +1  121.2661718 +1    16     5    44
  H     1.10425620 +1  110.4273107 +1  122.0058716 +1    16     5    45
  H     1.09967854 +1  114.1376453 +1  173.7319250 +1    17     5     2
  H     1.10606140 +1  109.4052146 +1  121.2672286 +1    17     5    47
  H     1.10468181 +1  110.2040115 +1  116.7181440 +1    17     5    48
 Br     2.55501871 +1   52.8695223 +1  -90.8665816 +1     1     2     4
  N     1.48188071 +1   34.4867333 +1  126.7708318 +1    10     9    30
  N     1.48773537 +1   34.9974689 +1  139.9493538 +1    14    12    41