# B1LYP/gen prop scf=tight ClSSCl ro Mizoguchi et al 2008 0 1 Cl S 1 B1 S 2 B2 1 A1 Cl 3 B3 2 A2 1 D1 B1 2.062 B2 1.938 B3 2.062 A1 107.683 A2 107.683 D1 85.62 1,2,3,4,0 TZV **** S D 1 1.00 2.60000000 1.00000000 D 1 1.00 0.650000000 1.00000000 D 1 1.00 0.162500000 1.00000000 F 1 1.00 0.550000000 1.00000000 **** Cl D 1 1.00 3.00000000 1.00000000 D 1 1.00 0.750000000 1.00000000 D 1 1.00 0.187500000 1.00000000 F 1 1.00 0.700000000 1.00000000 **** |
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Last modified: 2 May 2008 | |||