PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
li(i)o4i (harcei)
5855 Li(I)O4I (HARCEI)
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ΔHf: -240.8 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)O4I (HARCEI)
H=-240.8 HR=PW91D
Li 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.67964297 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.24967609 +1 122.0009812 +1 0.0000000 +0 1 2 0
O 2.35127253 +1 100.4009062 +1 79.6992475 +1 1 2 3
C 1.41408334 +1 121.2516909 +1 -123.1471003 +1 3 1 2
C 1.42143161 +1 108.5204001 +1 -134.0933322 +1 3 1 5
C 1.42281431 +1 98.8327481 +1 -91.2477104 +1 4 1 2
C 1.41901258 +1 117.0173964 +1 121.2346018 +1 4 1 7
H 1.10145938 +1 103.5512188 +1 45.3567123 +1 5 3 1
H 1.09418135 +1 111.5969814 +1 -118.7211187 +1 5 3 9
H 1.09588504 +1 110.2788735 +1 -123.6062708 +1 5 3 10
H 1.10603221 +1 109.8212335 +1 76.2907453 +1 6 3 1
H 1.10558547 +1 109.4722375 +1 120.1741105 +1 6 3 12
H 1.11057600 +1 109.9112361 +1 58.5761957 +1 7 4 1
H 1.10577354 +1 109.8022031 +1 119.8622062 +1 7 4 14
H 1.09851084 +1 103.9172959 +1 56.8528539 +1 8 4 1
H 1.09848934 +1 112.0582711 +1 -118.3093177 +1 8 4 16
H 1.09455785 +1 109.6684600 +1 -123.4811716 +1 8 4 17
O 2.24734543 +1 122.0079449 +1 99.9681658 +1 1 2 4
O 2.35223306 +1 100.4487920 +1 79.7155674 +1 1 2 19
C 1.41400506 +1 121.4016007 +1 -122.8734147 +1 19 1 2
C 1.42138907 +1 108.6300993 +1 -134.3777285 +1 19 1 21
C 1.42278709 +1 98.8087414 +1 -91.2169332 +1 20 1 2
C 1.41909818 +1 116.9475062 +1 121.1949838 +1 20 1 23
H 1.10149135 +1 103.5719184 +1 44.8872055 +1 21 19 1
H 1.09420349 +1 111.6020979 +1 -118.7294795 +1 21 19 25
H 1.09589748 +1 110.2598485 +1 -123.6014627 +1 21 19 26
H 1.10606788 +1 109.8055896 +1 76.3588206 +1 22 19 1
H 1.10556624 +1 109.4915449 +1 120.1897406 +1 22 19 28
H 1.11050716 +1 109.9230335 +1 58.5923742 +1 23 20 1
H 1.10577099 +1 109.8032796 +1 119.8687451 +1 23 20 30
H 1.09849177 +1 103.9150161 +1 56.7975682 +1 24 20 1
H 1.09843306 +1 112.0685059 +1 -118.3158256 +1 24 20 32
H 1.09456612 +1 109.6464965 +1 -123.4771416 +1 24 20 33