3,9-Dibromoperylene (C20H10Br2) - excitons of #1789

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.759 3.279 eV
▸ S2 Ag 0.000 3.977 eV
▸ S3 Bu 0.002 4.383 eV
▸ S4 Ag 0.000 4.450 eV
▸ S5 Ag 0.000 4.697 eV
▸ S6 Ag 0.000 4.919 eV
▸ S7 Ag 0.000 4.995 eV
▸ S8 Ag 0.000 5.177 eV
▸ S9 Au 0.000 5.380 eV
▸ S10 Bg 0.000 5.414 eV
▸ S11 Bu 0.473 5.682 eV
▸ S12 Bu 0.210 5.778 eV
▸ S13 Bg 0.000 5.918 eV
▸ S14 Bu 0.094 5.924 eV
▸ S15 Au 0.000 5.952 eV
▸ S16 Ag 0.000 6.208 eV
▸ S17 Bu 0.079 6.237 eV
▸ S18 Bg 0.000 6.349 eV
▸ S19 Bu 0.216 6.377 eV
▸ S20 Bg 0.000 6.465 eV
▸ S21 Bu 0.422 6.499 eV
▸ S22 Ag 0.000 6.563 eV
▸ S23 Au 0.001 6.658 eV
▸ S24 Bu 1.236 6.663 eV
▸ S25 Ag 0.000 6.767 eV
▸ S26 Ag 0.000 6.777 eV
▸ S27 Bu 0.176 6.786 eV
▸ S28 Bg 0.000 6.792 eV
▸ S29 Bu 0.198 6.829 eV
▸ S30 Ag 0.000 6.895 eV
▸ S31 Bg 0.000 6.905 eV
▸ S32 Au 0.000 6.909 eV
▸ S33 Bu 0.107 6.911 eV
▸ S34 Ag 0.000 7.068 eV
▸ S35 Bu 0.341 7.087 eV
▸ S36 Bg 0.000 7.103 eV
▸ S37 Au 0.000 7.105 eV
▸ S38 Bu 0.352 7.149 eV
▸ S39 Ag 0.000 7.171 eV
▸ S40 Bu 0.772 7.210 eV
▸ S41 Au 0.000 7.244 eV
▸ S42 Bu 0.066 7.260 eV
▸ S43 Bg 0.000 7.278 eV
▸ S44 Au 0.000 7.281 eV
▸ S45 Bg 0.000 7.288 eV
▸ S46 Ag 0.000 7.349 eV
▸ S47 Au 0.000 7.379 eV
▸ S48 Bu 0.618 7.433 eV
▸ S49 Ag 0.000 7.486 eV
▸ S50 Au 0.003 7.499 eV
▸ S51 Au 0.002 7.582 eV
▸ S52 Bu 0.203 7.585 eV
▸ S53 Au 0.003 7.590 eV
▸ S54 Au 0.001 7.667 eV
▸ S55 Au 0.008 7.750 eV
▸ S56 Bg 0.000 7.757 eV
▸ S57 Au 0.000 7.784 eV
▸ S58 Au 0.000 7.843 eV
▸ S59 Ag 0.000 7.861 eV
▸ S60 Bg 0.000 7.900 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -160990.55

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 06:57:51

Legacy ID None

System

Full Name 3,9-Dibromoperylene

Short Name 3,9-dibromoperylene

Formula C20H10Br2

Mass 410.1 u

Point Group C2h

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
1789 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM