srDFT_G2/G09/Molecules/VDZ/H2O2.inp
2019-03-27 11:25:55 +01:00

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#p ROCCSD(T) cc-pVDZ pop=full gfprint
G2
0,1
O
O,1,AA
H,1,AH4,2,H4AA
H,2,AH4,1,H4AA,3,H4AAH8,0
AA=1.44582784
AH4=0.9672488
H4AA=100.44937014
H4AAH8=112.33679746