Table 1 HOMO and LUMO levels of the [EMIM][BF4] ion pair from different levels of theory.

From: Frontier orbitals and quasiparticle energy levels in ionic liquids

Method

HOMO/−first IE

LUMO/−E.A.

Gap

PBE

−6.80

−1.99

4.81

PBE0

−8.44

−1.01

7.43

HF

−10.60

1.89

12.49

G0W0@PBE

−10.44

0.23

10.67

G0W0@PBE0

−10.51

0.49

11.00

G0W0@HF

−11.03

1.28

12.31

evSCGW@PBE

−11.14

0.80

11.94

evSCGW@PBE0

−10.79

0.79

11.58

evSCGW@HF

−11.03

1.23

12.26

ΔSCF@PBE

−9.55

0.43

9.98

ΔSCF@PBE0

−10.20

0.58

10.78

ΔSCF@HF

−9.10

1.43

10.53

ΔCCSD(T)

−10.49

  

Experimenta

−10.4

  
  1. All energies are given in eV.
  2. aPeak C in the UPS spectrum (Fig. 5).
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