srDFT_G2/G09/Mixed_core/Molecules/vqz/HOCl.inp

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2019-04-01 12:09:35 +02:00
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,1
O
H,1,OH
Cl,1,OCl,2,HOCl
OH=0.96804646
OCl=1.7074574
HOCl=102.46612245