Table 1 Calculated ΔEST (eV) and frontier orbital overlap extents (IH/L, IS and IT (%)) using various functionals at 6–31G(d) basis set level in comparison with experimental data of ΔEST (eV).

From: Understanding the Control of Singlet-Triplet Splitting for Organic Exciton Manipulating: A Combined Theoretical and Experimental Approach

Compound

A2

A3

A4

S9

A15

△EST

IH/L/IS/IT

△EST

IH/L/IS/IT

△EST

IH/L/IS/IT

△EST

IH/L/IS/IT

△EST

IH/L/IS/IT

B3LYP

0.09

17/19/25

0.17

24/25/81

0.36

35/42/82

1.08

57/56/80

0.14

23/23/29

PBE0

0.34

17/20/85

0.46

24/26/83

0.64

35/43/83

1.32

56/56/80

0.22

23/24/83

BMK

0.54

17/23/85

0.56

24/30/81

0.67

34/46/83

1.46

56/58/80

0.37

22/26/83

M062X

0.63

17/27/85

0.60

24/34/81

0.59

34/49/83

1.41

55/64/79

0.44

22/29/83

M06HF

0.66

17/72/71

0.84

23/65/81

0.66

34/54/77

1.35

55/69/78

0.90

21/49/83

ωB97XD

1.15

16/70/85

1.23

23/38/84

1.20

34/51/84

1.78

55/69/80

1.08

21/33/84

CAM-B3LYP

1.27

16/69/86

1.27

23/35/85

1.30

34/49/84

1.89

56/69/81

1.07

22/30/84

Exp.

0.0226

—

0.3425

—

0.4525

—

1.01

—

0.19

—

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