2,5-Dimethyl-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione (C20H16N2O2) - excitons of #1488

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

—
—

EXCITONS / HOLES

▸ S1 Au 0.650 3.218 eV
▸ S2 Ag 0.000 3.727 eV
▸ S3 Au 0.007 4.124 eV
▸ S4 Ag 0.000 4.568 eV
▸ S5 Ag 0.000 4.672 eV
▸ S6 Au 0.029 4.826 eV
▸ S7 Ag 0.000 4.849 eV
▸ S8 Au 0.534 5.022 eV
▸ S9 Ag 0.000 5.191 eV
▸ S10 Au 0.090 5.375 eV
▸ S11 Ag 0.000 5.375 eV
▸ S12 Au 0.326 5.550 eV
▸ S13 Ag 0.000 5.977 eV
▸ S14 Ag 0.000 6.175 eV
▸ S15 Au 0.006 6.276 eV
▸ S16 Ag 0.000 6.292 eV
▸ S17 Au 0.268 6.371 eV
▸ S18 Ag 0.000 6.383 eV
▸ S19 Au 0.010 6.587 eV
▸ S20 Au 0.059 6.615 eV
▸ S21 Au 0.467 6.697 eV
▸ S22 Ag 0.000 6.714 eV
▸ S23 Au 0.007 6.848 eV
▸ S24 Ag 0.000 6.882 eV
▸ S25 Au 0.010 7.005 eV
▸ S26 Ag 0.000 7.018 eV
▸ S27 Ag 0.000 7.102 eV
▸ S28 Au 0.035 7.189 eV
▸ S29 Au 0.050 7.222 eV
▸ S30 Ag 0.000 7.280 eV
▸ S31 Au 0.007 7.285 eV
▸ S32 Ag 0.000 7.296 eV
▸ S33 Ag 0.000 7.310 eV
▸ S34 Au 0.927 7.333 eV
▸ S35 Au 0.186 7.416 eV
▸ S36 Ag 0.000 7.435 eV
▸ S37 Ag 0.000 7.478 eV
▸ S38 Au 0.007 7.493 eV
▸ S39 Ag 0.000 7.532 eV
▸ S40 Ag 0.000 7.559 eV
▸ S41 Au 0.252 7.582 eV
▸ S42 Ag 0.000 7.618 eV
▸ S43 Au 0.170 7.651 eV
▸ S44 Au 0.065 7.685 eV
▸ S45 Au 0.038 7.731 eV
▸ S46 Au 0.189 7.807 eV
▸ S47 Ag 0.000 7.885 eV
▸ S48 Au 0.181 7.918 eV
▸ S49 Ag 0.000 7.934 eV
▸ S50 Au 0.110 7.940 eV
▸ S51 Ag 0.000 7.976 eV
▸ S52 Au 0.014 7.991 eV
▸ S53 Ag 0.000 8.012 eV
▸ S54 Ag 0.000 8.032 eV
▸ S55 Au 0.039 8.033 eV
▸ S56 Au 0.800 8.051 eV
▸ S57 Au 0.190 8.109 eV
▸ S58 Au 0.129 8.138 eV
▸ S59 Ag 0.000 8.166 eV
▸ S60 Ag 0.000 8.175 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -28062.44

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:35:47

Legacy ID None

System

Full Name 2,5-Dimethyl-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione

Short Name CID13803440

Formula C20H16N2O2

Mass 316.4 u

Point Group Ci

Orientation xy

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere

Composition

Hole Position

ID XC Functional Basis Set Code Charge Spin Casida Legacy
1488 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM