Accuracy
khso4.2h2o
2707 KHSO4.2H2O (corrected for PW91D error in H2SO4)
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Geometry predicted using PM7
ΔHf: -331.0 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
KHSO4.2H2O (corrected for PW91D error in H2SO4)
H=-331.0 HR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 3.18666727 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 3.33989075 +1 75.9925721 +1 0.0000000 +0 1 2 0
O 1.49239027 +1 49.2978326 +1 170.9951778 +1 3 1 2
O 1.48745599 +1 58.9447196 +1 -161.9246875 +1 3 1 4
O 1.69529443 +1 100.0397718 +1 -99.7762525 +1 3 1 5
O 2.96177238 +1 90.3554447 +1 -65.4780472 +1 1 2 3
H 0.96584229 +1 97.1401541 +1 -66.8161780 +1 2 1 3
H 0.97718871 +1 85.9744510 +1 99.5457867 +1 2 1 8
O 1.44435939 +1 156.4230065 +1 -168.8442779 +1 3 1 6
H 0.97081547 +1 111.3177558 +1 20.4174954 +1 7 1 2
H 0.97364017 +1 102.9378201 +1 79.2217606 +1 7 1 5
H 0.96090773 +1 114.7207359 +1 -179.4651081 +1 6 3 1