Table 3 Computed GRPs of MPBIR and MPBID1-MPBID6. Units in eV, softness is eV− 1.

From: Unraveling the NLO potential of isoquinoline functionalized chromophores via molecular modeling using DFT/TD-DFT approaches

Compounds

IP

EA

X

η

µ

ω

σ

ΔNmax

MPBIR

5.762

1.938

3.85

1.912

-3.85

3.876

0.261

2.014

MPBID1

5.811

2.061

3.936

1.875

-3.936

4.131

0.267

2.099

MPBID2

5.859

2.096

3.978

1.882

-3.978

4.204

0.266

2.114

MPBID3

5.858

2.083

3.971

1.888

-3.971

4.176

0.265

2.104

MPBID4

6.225

3.146

4.686

1.539

-4.686

7.130

0.325

3.044

MPBID5

6.004

2.027

4.016

1.989

-4.016

4.054

0.252

2.019

MPBID6

6.093

2.312

4.203

1.891

-4.203

4.671

0.265

2.223

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