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Journal of Quantum Chemistry
Table of Contents
Journal of Quantum Chemistry
/
2014
/
Article
/
Tab 1
/
Research Article
DFT Study on the Co-Xe Bond in the HCo(CO)
Xe Adduct
Table 1
Bond dissociation enthalpy (BDE) for the Cr-Xe bond in Cr(CO)
5
Xe, 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
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