PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
lihso4.2h2o
2192 LiHSO4.2H2O (corrected for PW91D error in H2SO4)
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ΔHf: -335.7 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.
SHIFT=80 PM7
LiHSO4.2H2O (corrected for PW91D error in H2SO4)
H=-335.7 HR=PW91D
Li 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.36985932 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 3.04134965 +1 97.9114718 +1 0.0000000 +0 1 2 0
O 1.48187257 +1 81.3160172 +1 174.6659698 +1 3 1 2
O 1.50200611 +1 27.1606378 +1 -168.8295298 +1 3 1 4
O 1.66629263 +1 106.1378432 +1 -87.2333554 +1 3 1 5
O 2.17757315 +1 179.2822742 +1 -15.7267319 +1 1 2 3
H 0.97936614 +1 87.0082856 +1 -4.8837356 +1 2 1 3
H 0.95075306 +1 151.6430460 +1 117.6319069 +1 2 1 8
O 1.44604601 +1 137.5044972 +1 133.3849664 +1 3 1 6
H 0.94405369 +1 155.9710367 +1 145.1908883 +1 7 1 5
H 1.01947778 +1 94.7357167 +1 -146.1253537 +1 7 1 11
H 0.96228740 +1 115.5232778 +1 164.1935071 +1 6 3 1