Compounds

Gas phase

Aqueous phase

E_HOMO

E_LUMO

ΔE

η

E_HOMO

E_LUMO

ΔE

η

Diclofenac

−6.092

−1.187

4.91

2.45

−6.109

−1.128

4.980

2.49

Bromfenac

−6.149

−2.215

3.93

1.96

−6.112

−2.232

3.880

1.94

Amfenac

−6.038

−2.038

4.00

2.00

−6.091

−2.152

3.940

1.97