Accuracy

li(i)o3n (fobhej)   2176 Li(I)O3N (FOBHEJ)

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    #  Species Formula
  2166 Sulfur trioxideO3S
  2167 HOSO2(-)HO3S
  2168 H2SO3H2O3S
  2169 Dimethyl sulfiteC2H6O3S
  2170 Dimethyl sulfite (Geo)C2H6O3S
  2171 (CH3O)(C2H5O)SOC3H8O3S
  2172 Diethyl sulfiteC4H10O3S
  2173 Dipropyl sulfiteC6H14O3S
  2174 Di-n-butyl sulfiteC8H18O3S
  2175 Li(I)O3N (FOBHEJ) (Geo)H18LiC10NO3S
  2176 Li(I)O3N (FOBHEJ) H18LiC10NO3S
  2177 Sulfuric acid (Geo)H2O4S
  2178 Sulfuric acidH2O4S
  2179 Lithium sulfate anionLiO4S
  2180 Lithium sulfateLi2O4S
  2181 Dimethyl sulfateC2H6O4S
  2182 Dimethyl sulfate (Geo)C2H6O4S
  2183 (CH3O)3SOC3H9O4S
  2184 Diethyl sulfateC4H10O4S
  2185 Dipropyl sulfateC6H14O4S
  2186 Di-n-butyl sulfateC8H18O4S


ΔHf: -163.2 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
Li(I)O3N (FOBHEJ)
 H=-163.2 HR=PW91D
  N     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Li     1.98427053 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.14086154 +1  129.0103221 +1    0.0000000 +0     2     1     0
  C     1.41894258 +1  111.2953941 +1  -38.0794333 +1     3     2     1
  C     1.52918047 +1  111.8001455 +1  -23.3438609 +1     4     3     2
  C     1.52745888 +1  114.3594899 +1  -59.9880499 +1     5     4     3
  O     1.42183451 +1  107.2723306 +1   69.6271824 +1     6     5     4
  C     1.42182014 +1  115.1100768 +1  145.3677754 +1     7     6     5
  C     1.52737295 +1  107.3124191 +1 -143.6100347 +1     8     7     6
  C     1.52932690 +1  114.3040247 +1  -70.5167043 +1     9     8     7
  O     1.41902780 +1  111.7491797 +1   59.3408107 +1    10     9     8
  C     1.42342156 +1  114.6066908 +1 -104.2953543 +1    11    10     9
  C     1.52989672 +1  106.1651124 +1  170.5473019 +1    12    11    10
  C     1.42356883 +1  111.4334308 +1 -129.2477433 +1     3     2     4
  H     1.10360729 +1  111.1951438 +1 -125.6001717 +1     4     3     5
  H     1.11356004 +1  102.3650871 +1 -115.4961361 +1     4     3    15
  H     1.11295831 +1  108.4315019 +1 -121.5241075 +1     5     4     6
  H     1.11728325 +1  111.2648204 +1 -112.8094041 +1     5     4    17
  H     1.10532255 +1  112.5883793 +1 -116.6715792 +1     6     5     7
  H     1.10731207 +1  110.4940468 +1 -121.8848266 +1     6     5    19
  H     1.10535453 +1  106.2387067 +1 -120.6686122 +1     8     7     9
  H     1.10712668 +1  111.3463458 +1 -118.2441294 +1     8     7    21
  H     1.11280720 +1  108.8330651 +1 -121.3780852 +1     9     8    10
  H     1.11727414 +1  110.1747708 +1 -112.4951631 +1     9     8    23
  H     1.10350803 +1  111.7006174 +1 -125.3226760 +1    10     9    11
  H     1.11357198 +1  111.0201538 +1 -121.0356714 +1    10     9    25
  H     1.10512989 +1  110.5227853 +1 -122.2602593 +1    12    11    13
  H     1.10812751 +1  107.0133305 +1 -118.7379260 +1    12    11    27
  H     1.11035303 +1  109.0196663 +1  144.1138650 +1    13    12    11
  H     1.11506814 +1  110.6479930 +1 -113.4515442 +1    13    12    29
  H     1.10523280 +1  110.5040768 +1   78.6513439 +1    14     3     2
  H     1.10803776 +1  107.0746438 +1  118.7386679 +1    14     3    31
  S     2.79173587 +1  178.5975354 +1  128.3919302 +1     1     2     3
  C     1.17759027 +1  179.0744200 +1  172.2985515 +1     1     2     3