Accuracy
li(i)o3n (fobhej)
2176 Li(I)O3N (FOBHEJ)
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Geometry predicted using PM7
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