Accuracy
li(i)o4cl (cejqir)
2399 Li(I)O4Cl (CEJQIR)
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Geometry predicted using PM7
ΔHf: -264.7 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)O4Cl (CEJQIR)
H=-264.7 HR=PW91D
Li 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.17790721 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.22986563 +1 117.0626708 +1 0.0000000 +0 1 2 0
O 2.32810447 +1 95.4546557 +1 -78.4961024 +1 1 2 3
C 1.42266383 +1 107.3989188 +1 -92.8351858 +1 3 1 2
C 1.41305861 +1 121.9644644 +1 -133.5845843 +1 3 1 5
C 1.42369890 +1 94.2846486 +1 81.5591245 +1 4 1 2
C 1.41990965 +1 111.1010593 +1 -116.3799410 +1 4 1 7
H 1.10504123 +1 109.0540010 +1 158.3571414 +1 5 3 1
H 1.10593660 +1 110.0670409 +1 120.2365364 +1 5 3 9
H 1.10120247 +1 103.4426343 +1 -50.2578880 +1 6 3 1
H 1.09441105 +1 111.4287962 +1 118.7762351 +1 6 3 11
H 1.09561502 +1 110.6779210 +1 123.7331592 +1 6 3 12
H 1.10536450 +1 109.5171131 +1 -173.0868672 +1 7 4 1
H 1.11327817 +1 110.3977106 +1 119.7333382 +1 7 4 14
H 1.09742936 +1 103.7239221 +1 -66.8117017 +1 8 4 1
H 1.10186256 +1 112.0791362 +1 117.9795034 +1 8 4 16
H 1.09390381 +1 109.6712798 +1 123.6927513 +1 8 4 17
O 2.23083975 +1 117.4398193 +1 -101.4032890 +1 1 2 4
C 1.42258396 +1 107.1616857 +1 -92.6973171 +1 19 1 2
C 1.53106571 +1 104.7166431 +1 38.7096815 +1 20 19 1
O 1.42363009 +1 104.1998086 +1 -79.2255033 +1 21 20 19
C 1.41985473 +1 112.7897158 +1 -176.9421521 +1 22 21 20
H 1.09755557 +1 103.7763230 +1 -170.2456882 +1 23 22 21
H 1.10194429 +1 112.1247321 +1 117.9250312 +1 23 22 24
H 1.09389223 +1 109.5751334 +1 123.7007048 +1 23 22 25
H 1.10510574 +1 111.1739461 +1 -117.7853351 +1 21 20 22
H 1.11353158 +1 112.7723761 +1 -122.4972066 +1 21 20 27
H 1.10525050 +1 109.0077681 +1 119.4197278 +1 20 19 21
H 1.10607356 +1 110.1270645 +1 120.1501739 +1 20 19 29
C 1.41315156 +1 121.9632444 +1 -133.2572719 +1 19 1 20
H 1.10122773 +1 103.4321290 +1 -50.2741562 +1 31 19 1
H 1.09442368 +1 111.4541879 +1 118.7779541 +1 31 19 32
H 1.09562684 +1 110.6450446 +1 123.7329629 +1 31 19 33