PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
KHSO4
2705 KHSO4 (corrected for PW91D error in H2SO4)
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ΔHf: -208.4 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
KHSO4 (corrected for PW91D error in H2SO4)
H=-208.4 HR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 3.24266670 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.50171928 +1 51.4798446 +1 0.0000000 +0 2 1 0
O 1.50021474 +1 52.1277579 +1 -173.8893059 +1 2 1 3
O 1.66575947 +1 111.3837686 +1 -93.1933844 +1 2 1 4
O 1.44601149 +1 144.7382487 +1 -179.1629248 +1 2 1 5
H 0.96372527 +1 114.9328651 +1 -179.1547379 +1 5 2 1