Table.1. BDEs of CF3I calculated by Gaussian 16 at CCSD/LanL2DZ//B3LYP/LanL2DZ theory level. Table.1. BDEs of CF3I calculated by Gaussian 16 at CCSD/LanL2DZ//B3LYP/LanL2DZ theory level. Table.1. BDEs of CF3I calculated by Gaussian 16 at CCSD/LanL2DZ//B3LYP/LanL2DZ theory level. Table.1. BDEs of CF3I calculated by Gaussian 16 at CCSD/LanL2DZ//B3LYP/LanL2DZ theory level. Table.1. BDEs of CF3I calculated by Gaussian 16 at CCSD/LanL2DZ//B3LYP/LanL2DZ theory level.
Bonds Bonds Bond distance (Å) Reaction equations BDEs (kcal·mol−1)
C─F R (1,2) 1.393 CF3I-C*F2I+F* 84.858
R (1,3) 1.393 CF3I-C*F2I+F* 84.858
R (1,4) 1.393 CF3I-C*F2I+F* 84.858
C─I R (1,5) 2.172 CF3I-C*F3+I* 42.581