Accuracy
li(i)o6 (fivtek)
2403 Li(I)O6 (FIVTEK) (corrected for ClO4(-) error in PW91D)
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Geometry predicted using PM7
ΔHf: -278.3 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)O6 (FIVTEK) (corrected for ClO4(-) error in PW91D)
H=-278.3 HR=PW91D
Li 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.92642589 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.25520298 +1 98.3072397 +1 0.0000000 +0 1 2 0
C 3.22585783 +1 137.6156328 +1 -106.8918827 +1 1 2 3
H 1.09638487 +1 143.5840407 +1 47.2485699 +1 4 1 2
H 1.10092288 +1 78.8938788 +1 -108.7625312 +1 4 1 5
H 1.09467364 +1 97.6874953 +1 -109.4179656 +1 4 1 6
C 2.37193457 +1 62.1622405 +1 -89.4149338 +1 4 1 7
H 1.10560673 +1 90.4083429 +1 -155.3074968 +1 8 4 1
H 1.10567463 +1 92.1657651 +1 -109.4852799 +1 8 4 9
C 1.42335126 +1 100.0931595 +1 -97.7033533 +1 3 1 2
H 1.10505486 +1 110.4632007 +1 179.0218394 +1 11 3 1
H 1.11713363 +1 109.0259839 +1 -119.2656003 +1 11 3 12
C 1.41924483 +1 125.3601408 +1 127.9843914 +1 3 1 11
H 1.09368942 +1 108.7887265 +1 155.3971941 +1 14 3 1
H 1.10114082 +1 104.6156212 +1 -118.3575103 +1 14 3 15
H 1.09982988 +1 112.4915273 +1 -118.8303894 +1 14 3 16
Cl 1.47191605 +1 135.6314568 +1 19.0141952 +1 2 1 3
O 1.44815240 +1 107.7678944 +1 -81.4103503 +1 18 2 1
O 2.25865389 +1 116.0508881 +1 -146.2945236 +1 1 2 4
O 2.32758177 +1 91.6739978 +1 76.4094112 +1 1 2 20
C 1.41280324 +1 125.8950444 +1 -135.1073685 +1 20 1 2
H 1.09617166 +1 110.6137714 +1 163.7535686 +1 22 20 1
H 1.10083736 +1 103.4130216 +1 -117.5496860 +1 22 20 23
H 1.09454578 +1 111.2899237 +1 -118.7493774 +1 22 20 24
C 1.42205724 +1 106.8973170 +1 -137.5261998 +1 20 1 22
H 1.10524681 +1 109.3838149 +1 -157.1346236 +1 26 20 1
H 1.10624385 +1 109.7922012 +1 -120.1511801 +1 26 20 27
C 1.42385481 +1 93.6530818 +1 -80.3473828 +1 21 1 2
H 1.10554616 +1 109.4071904 +1 171.6438562 +1 29 21 1
H 1.11360039 +1 110.2868536 +1 -119.7863979 +1 29 21 30
C 1.42000627 +1 108.2593457 +1 115.2888286 +1 21 1 29
H 1.09447890 +1 110.0047448 +1 -168.7660733 +1 32 21 1
H 1.09776846 +1 103.6404466 +1 -117.7951340 +1 32 21 33
H 1.10181488 +1 111.7489698 +1 -118.8422960 +1 32 21 34
O 1.45236851 +1 106.1944205 +1 117.6126824 +1 18 2 19
O 1.44408707 +1 108.6688240 +1 120.4226090 +1 18 2 36
O 1.42261933 +1 33.1114156 +1 -123.8371525 +1 8 4 10