srDFT_G2/G09/Small_core/Molecules/avqz/HOCl.inp
2019-04-05 20:48:30 +02:00

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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-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