Halogen

Method

Ab initio^a

Modeling^b,c

X

Level

d(C(V)-X)

d(C(IV)-X)

R(d)

R(θ )

d(C(IV)-X)

d(C(V)-X)

F

ZORA-OLYP/TZ2P

1.860

1.396

1.332

1.322

1.383

1.828

Cl

ZORA-OLYP/TZ2P

2.360

1.791

1.318

1.319

1.776

2.343

Br

ZORA-OLYP/TZ2P

2.510

1.959

1.281

1.304

1.934

2.522

I

ZORA-OLYP/TZ2P

2.720

2.157

1.261

1.319

2.132

2.812