Accuracy

li(i)n3br (jeprol)   4128 Li(I)N3Br (JEPROL)

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    #  Species Formula
  4118 2-BromopropaneC3H7Br
  4119 BromobenzeneC6H5Br
  4120 1-BromonaphthaleneC10H7Br
  4121 2-BromonaphthaleneC10H7Br
  4122 1-Bromo-dodecaneC12H25Br
  4123 1-Bromo-hexadecaneC16H33Br
  4124 Cyanogen bromide (Geo)CNBr
  4125 Cyanogen bromideCNBr
  4126 3-Bromo-3-methyldiazirineC2H3N2Br
  4127 Li(I)N3Br (JEPROL) (Geo)H15LiC15N3Br
  4128 Li(I)N3Br (JEPROL) H15LiC15N3Br
  4129 Li(I)N3Br (GAJYEV) (Geo)H27LiC21N3Br
  4130 Li(I)N3Br (GAJYEV)H27LiC21N3Br
  4131 (MeCN)7.Br(-)C14H21N7Br
  4132 Bromine oxideOBr
  4133 Hypobromous acidHOBr
  4134 Bromoketene (Geo)HC2OBr
  4135 Acetyl bromideC2H3OBr
  4136 Acetyl bromide (Geo)C2H3OBr
  4137 Benzoyl bromideC7H5OBr
  4138 BrNO (Geo)NOBr


ΔHf: 5.9 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)N3Br (JEPROL)
 H=5.9 HR=PW91D
 Br     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Li     2.50010563 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.37185263 +1   90.2624240 +1    0.0000000 +0     2     1     0
  C     1.35172739 +1  109.3547095 +1  103.6818379 +1     3     2     1
  C     1.39624313 +1  122.8066027 +1 -117.7826237 +1     4     3     2
  C     1.39655769 +1  118.5501421 +1   -0.2840891 +1     5     4     3
  C     1.38999338 +1  119.1822358 +1   -1.8302695 +1     6     5     4
  C     1.34926006 +1  105.0869783 +1 -127.7935045 +1     3     2     4
  N     2.23289007 +1  100.7708552 +1  100.8649578 +1     2     1     3
  C     1.34758870 +1  113.1274730 +1    1.7708113 +1     9     2     1
  C     1.40296846 +1  122.2590192 +1 -146.4752064 +1    10     9     2
  C     1.39040971 +1  118.8320130 +1   -0.8742376 +1    11    10     9
  C     1.39611299 +1  119.1570489 +1   -0.8772158 +1    12    11    10
  C     1.35112437 +1  120.1468001 +1 -148.0948830 +1     9     2    10
  N     2.21307332 +1   90.8941172 +1  158.5145559 +1     2     1     9
  C     1.34944417 +1  112.4173324 +1  -33.2459594 +1    15     2     1
  C     1.40197090 +1  122.3241466 +1  132.6743782 +1    16    15     2
  C     1.39140062 +1  118.7370272 +1   -0.1202300 +1    17    16    15
  C     1.39518347 +1  119.2393704 +1    1.0634673 +1    18    17    16
  C     1.35037841 +1  112.1738270 +1  136.5805273 +1    15     2    16
  H     1.09529399 +1  116.0551063 +1 -179.1902062 +1     4     3     5
  H     1.08476038 +1  120.6439674 +1  179.4255334 +1     5     4     6
  H     1.08996120 +1  120.3103827 +1  179.9630294 +1     6     5     7
  H     1.08805052 +1  121.3035149 +1  179.5011358 +1     7     6     5
  H     1.09982412 +1  116.6024026 +1  -60.4566067 +1     8     3     2
  H     1.10572936 +1  117.0949210 +1  179.9779393 +1    10     9    11
  H     1.08815778 +1  119.9393755 +1  179.4792393 +1    11    10    12
  H     1.08978355 +1  120.5569310 +1 -179.7424453 +1    12    11    13
  H     1.08543680 +1  120.7546372 +1 -178.7238330 +1    13    12    11
  H     1.09686740 +1  116.3735250 +1  -35.9977739 +1    14     9     2
  H     1.10005469 +1  116.7606543 +1 -179.9845413 +1    16    15    17
  H     1.08696279 +1  120.1094070 +1 -178.2866269 +1    17    16    18
  H     1.08967643 +1  120.4275216 +1 -179.8044381 +1    18    17    19
  H     1.08534471 +1  120.8683871 +1  179.4056291 +1    19    18    17
  H     1.09861939 +1  116.3905756 +1   47.3504279 +1    20    15     2