Accuracy

li(i)n3br (gajyev)   4130 Li(I)N3Br (GAJYEV)

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    #  Species Formula
  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
  4139 Nitrosyl bromideNOBr
  4140 Li(I)O4Br (CESJUF) (Geo)H20LiC8O4Br


ΔHf: -41.9 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 (GAJYEV)
 H=-41.9 HR=PW91D
 Br     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Li     2.54193346 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.26533231 +1   91.8522716 +1    0.0000000 +0     2     1     0
  C     1.35108301 +1  103.3049933 +1  -97.8594411 +1     3     2     1
  C     1.40017006 +1  122.4653168 +1  116.4720382 +1     4     3     2
  C     1.48701008 +1  120.6663070 +1 -178.9906627 +1     5     4     3
  C     1.39837324 +1  118.4371674 +1  179.4881522 +1     5     4     6
  C     1.39211421 +1  119.5433860 +1    0.7984720 +1     7     5     4
  C     1.48411223 +1  121.8665591 +1 -177.4430154 +1     8     7     5
  C     1.34427436 +1  107.1322301 +1  126.1449798 +1     3     2     4
  H     1.09694789 +1  116.2732610 +1  179.7108794 +1     4     3     5
  H     1.10105471 +1  111.0140627 +1  -97.8525757 +1     6     5     4
  H     1.09958861 +1  112.6100314 +1  119.8101039 +1     6     5    12
  H     1.09993188 +1  112.0879790 +1  120.6394450 +1     6     5    13
  H     1.08816236 +1  120.1563830 +1 -179.0624766 +1     7     5     8
  H     1.10980767 +1  109.4847931 +1  101.3415274 +1     9     8     7
  H     1.09790640 +1  112.6230791 +1  118.6769393 +1     9     8    16
  H     1.09690518 +1  113.1826195 +1  122.2331968 +1     9     8    17
  H     1.09711432 +1  116.7507591 +1   65.0205969 +1    10     3     2
  N     2.30015846 +1   92.8703871 +1 -108.4498551 +1     2     1     3
  N     2.25922706 +1   87.8315204 +1 -116.9405067 +1     2     1    20
  C     1.35196247 +1  105.9624202 +1  -99.1025006 +1    20     2     1
  C     1.34315679 +1  104.1535203 +1  125.9130335 +1    20     2    22
  C     1.34843698 +1  103.9682874 +1  -64.8975080 +1    21     2     1
  C     1.34665251 +1  107.0219901 +1  126.3904529 +1    21     2    24
  C     1.39883704 +1  122.4696486 +1  114.4845228 +1    22    20     2
  H     1.09546963 +1  116.0399194 +1  178.9851761 +1    22    20    26
  C     1.40992474 +1  122.6238166 +1 -114.8497119 +1    23    20     2
  H     1.09937344 +1  116.8508796 +1  179.4719315 +1    23    20    28
  C     1.40347763 +1  122.4650790 +1  116.2725989 +1    24    21     2
  H     1.09561171 +1  116.4431184 +1  179.8976144 +1    24    21    30
  C     1.40436790 +1  122.5933978 +1 -114.4893182 +1    25    21     2
  H     1.09548184 +1  116.6288194 +1  179.4953267 +1    25    21    32
  C     1.48711870 +1  121.0089191 +1 -178.9278679 +1    26    22    20
  C     1.39128740 +1  118.1980367 +1   -1.1940435 +1    28    23    20
  C     1.48348501 +1  119.6823195 +1  176.9567259 +1    28    23    35
  C     1.48624934 +1  120.5812631 +1 -176.5124975 +1    30    24    21
  C     1.39476922 +1  118.3109343 +1   -1.0505868 +1    32    25    21
  C     1.48592982 +1  120.2358707 +1  177.0078092 +1    32    25    38
  H     1.09815312 +1  113.0066962 +1   -3.7178858 +1    34    26    22
  H     1.10152909 +1  111.2417127 +1  120.6410428 +1    34    26    40
  H     1.10059633 +1  111.4241794 +1  119.1517601 +1    34    26    41
  H     1.08813318 +1  120.3740848 +1  178.4751305 +1    35    28    23
  H     1.11066983 +1  109.4241518 +1  -78.2378856 +1    36    28    23
  H     1.09792255 +1  112.6893625 +1  118.3081182 +1    36    28    44
  H     1.09674386 +1  113.1981367 +1  122.5404343 +1    36    28    45
  H     1.09753482 +1  112.9160015 +1  -24.3007198 +1    37    30    24
  H     1.10585254 +1  109.8142617 +1  119.5102669 +1    37    30    47
  H     1.09840240 +1  112.4392520 +1  118.9227978 +1    37    30    48
  H     1.08853764 +1  120.2696621 +1  177.5039545 +1    38    32    25
  H     1.10625159 +1  109.6055960 +1  -83.0387505 +1    39    32    25
  H     1.09723031 +1  112.6852701 +1  119.5627223 +1    39    32    51
  H     1.09854009 +1  112.6909180 +1  121.7336319 +1    39    32    52