DFT Study on the Co-Xe Bond in the HCo(CO)𝟑Xe Adduct

Table 1

Bond dissociation enthalpy (BDE) for the Cr-Xe bond in Cr(CO)₅Xe, including BSSE correction, as well as the computed Cr-Xe equilibrium distance.

Functional	BDE (kcal/mol)	R(Cr-Xe) ()
B97D	6.2	3.157
VSXC	15.7	3.066
OLYP	0	4.730
LC-OLYP	6.5	2.920
M06L	7.2	3.015
BP86	4.5	2.968
LC-BP86	10.3	2.800
PBEPBE	6.3	2.943
LC-PBEPBE	9.2	2.793
mPWPW91	5.0	2.960
LC-mPWPW91	9.0	2.801
CAM-B3LYP	4.2	3.019
B98	4.0	3.021
O3LYP	0	3.015
M06	7.5	2.957
PBE0	6.0	2.922
mPW1PW91	4.9	2.942
Exp