0.06
0.05
0.04
0.03
mmol/ml
mmol/ml
0.02
0.01
0
0.06
0.05
0.04
0.03
0.02
0.01
0
0
1 000
2 000
3 000
S
4 000
5 000
5 000
0
1 000
2 000
3 000
S
Exp1
Exp1
Exp2
Exp3
Exp4
As-Calculated
RK-refined
Exp2
Exp4
Exp3
4 000
5 000
6 000
Fig. 2 Simulated reactant (blue) and product (red) vs time for four experiments. Top: using the
as-calculated DFT barrier values. Bottom: using the fine-tuned DFT barrier values. Adapted with
permission from [14]. Copyright (2017) American Chemical Society
88
M. Jaraíz
0.05
0.04
0.03
mmol/ml
mmol/ml
0.02
0.01
0
0.06
0.05
0.04
0.03
0.02
0.01
0
0
1 000
2 000
3 000
S
4 000
5 000
5 000
0
1 000
2 000
3 000
S
Exp1
Exp1
Exp2
Exp3
Exp4
As-Calculated
RK-refined
Exp2
Exp4
Exp3
4 000
5 000
6 000
Fig. 2 Simulated reactant (blue) and product (red) vs time for four experiments. Top: using the
as-calculated DFT barrier values. Bottom: using the fine-tuned DFT barrier values. Adapted with
permission from [14]. Copyright (2017) American Chemical Society
88
M. Jaraíz