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we used the following constants:
molecules/mol,
1 J 4.184 cal; R = 1.9872156 cal mol K ;
h = 6.6260755 J s;
1 cm = 0.0028591439 kcal mol ;
1 hartree = 627.50955 kcal mol ;
1 bohr = 0.529177249 Å.
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molecules/mol,
1 J 
4.184 cal; R = 1.9872156 cal mol 
K 
J s;
1 cm 
ynarski, P,;
Papai, I.; St-Amant, A.; Ushio, J. In Density Functional Methods
in Chemistry; Labanowski, J.K.; Andzelm, J.W., Eds.,
Springer-Verlag, New York, 1991; pp 77-100.