Table 5.

Kinetic and computed thermodynamic parameters at temperature of 298.15 K of L_TA formation reaction.

Parameters	Values
ΔH° (kcal. mol−1)	−18.4563241
ΔG° (kcal. mol−1)	−18.7914145
ΔS° (kcal. mol−1)	0.0011255
ΔG* (kcal. mol−1)	59.5896046
Total energy (Hartree)	−915.2642448
Zero-point vibrational energy (kcal. mol−1)	166.32076
Zero-point correction*	0.265049
Thermal correction to energy*	0.284376
Thermal correction to enthalpy*	0.285320
Thermal correction to Gibbs free energy*	0.211424
Sum of electronic and zero-point energies*	−914.999196
Sum of electronic and thermal energies*	−914.979869
Sum of electronic and thermal enthalpies*	−914.978925
Sum of electronic and thermal free energies*	−915.052821
Entropy, S (kcal.mol−1)	0.155528

^⁎in Hartree/particle.