Reactivity

Index

B3LYP/6-31G*

theacrine

caffeine

E_HOMO $\left(\text{eV}\right)$

−5.46

−5.97

E_LUMO $\left(\text{eV}\right)$

−0.73

−0.85

E_Gap $\left(\text{eV}\right)$

4.73

5.12

$\mu \left(\text{eV}\right)$

−3.10

−3.41

$\chi \left(\text{eV}\right)$

3.10

3.41

$\eta \left(\text{eV}\right)$

2.37

2.56

$S\left({\text{eV}}^{-1}\right)$

0.422

0.391

$\omega \left(\text{eV}\right)$

2.03

2.27

logP

−1.61

−1.12