Chloroiodomethane



	For calculation of Cl efg's ................... # B1LYP/gen prop scf=tight gfinput CH2ICl r_o Ohkoshi et al 1987 0 1 Cl C 1 B1 I 2 B2 1 A1 H 2 B3 1 A2 3 D1 H 2 B4 1 A3 3 D2 B1 1.774 B2 2.137 B3 1.062 B4 1.062 A1 112.8 A2 108.6667 A3 108.6667 D1 -119.55462574 D2 119.55462574 1,2,3,4,5,0 ** H C Cl 0 TZV 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 C D 1 1.00 2.50400000 1.00000000 D 1 1.00 0.626000000 1.00000000 D 1 1.00 0.156500000 1.00000000 F 1 1.00 0.800000000 1.00000000 H P 1 1.00 1.500000000 1.00000000 P 1 1.00 0.375000000 1.00000000 ** @/users/bill/Bases/TZV(3df)/I.gbs/N

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	For calculation of I efg's ................... # B1LYP/gen prop scf=tight gfinput CH2ICl r_o Ohkoshi et al 1987 0 1 Cl C 1 B1 I 2 B2 1 A1 H 2 B3 1 A2 3 D1 H 2 B4 1 A3 3 D2 B1 1.774 B2 2.137 B3 1.062 B4 1.062 A1 112.8 A2 108.6667 A3 108.6667 D1 -119.55462574 D2 119.55462574 1,2,3,4,5,0 ** H C Cl 0 6-311G(df,p) ** @/users/bill/Bases/6-311G(df)/I.gbs/N


	r_o structure of Bailleux et al (2011) Cl C 1 B1 I 2 B2 1 A1 H 2 B3 1 A2 3 D1 H 2 B4 1 A3 3 D2 B1 1.7541 B2 2.1485 B3 1.0832 B4 1.0832 A1 113.03 A2 112.16 A3 112.16 D1 -119.1728 D2 119.1728

		CH2ICl_zm.html
		Last modified: 12 Sept 2011