2,3-Dibromotetracene (C18H10Br2) - excitons of #1778

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B1 0.096 3.048 eV
▸ S2 A1 0.010 3.719 eV
▸ S3 B1 0.002 4.402 eV
▸ S4 B1 0.003 4.554 eV
▸ S5 A2 0.000 4.862 eV
▸ S6 A1 2.817 4.991 eV
▸ S7 A1 1.915 5.213 eV
▸ S8 B1 0.001 5.399 eV
▸ S9 B1 0.000 5.505 eV
▸ S10 A2 0.000 5.528 eV
▸ S11 B1 0.000 5.625 eV
▸ S12 B2 0.000 5.635 eV
▸ S13 A1 0.124 5.958 eV
▸ S14 B1 0.115 6.000 eV
▸ S15 B2 0.000 6.194 eV
▸ S16 B1 0.000 6.275 eV
▸ S17 A1 0.022 6.329 eV
▸ S18 B2 0.000 6.347 eV
▸ S19 B2 0.000 6.371 eV
▸ S20 B1 0.017 6.376 eV
▸ S21 A2 0.000 6.489 eV
▸ S22 A1 0.006 6.525 eV
▸ S23 A2 0.000 6.567 eV
▸ S24 B2 0.000 6.648 eV
▸ S25 A2 0.000 6.677 eV
▸ S26 B2 0.000 6.679 eV
▸ S27 B1 0.345 6.728 eV
▸ S28 A1 0.027 6.757 eV
▸ S29 B1 0.001 6.871 eV
▸ S30 A1 0.000 6.920 eV
▸ S31 A1 0.000 6.947 eV
▸ S32 A2 0.000 6.962 eV
▸ S33 B2 0.000 7.056 eV
▸ S34 B1 0.058 7.065 eV
▸ S35 B2 0.000 7.128 eV
▸ S36 A1 0.000 7.170 eV
▸ S37 A2 0.000 7.278 eV
▸ S38 B1 0.000 7.335 eV
▸ S39 A2 0.000 7.435 eV
▸ S40 B2 0.000 7.435 eV
▸ S41 A2 0.000 7.446 eV
▸ S42 B2 0.000 7.501 eV
▸ S43 A2 0.000 7.520 eV
▸ S44 B1 0.071 7.535 eV
▸ S45 A1 0.011 7.562 eV
▸ S46 A1 0.039 7.615 eV
▸ S47 B1 0.002 7.649 eV
▸ S48 A2 0.000 7.674 eV
▸ S49 A2 0.000 7.771 eV
▸ S50 B2 0.006 7.777 eV
▸ S51 A2 0.000 7.809 eV
▸ S52 A1 0.003 7.845 eV
▸ S53 A2 0.000 7.939 eV
▸ S54 A2 0.000 7.942 eV
▸ S55 B1 0.001 7.944 eV
▸ S56 A1 0.002 8.067 eV
▸ S57 A2 0.000 8.109 eV
▸ S58 A2 0.000 8.135 eV
▸ S59 B1 0.032 8.150 eV
▸ S60 B2 0.012 8.176 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -158916.03

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 06:54:58

Legacy ID None

System

Full Name 2,3-Dibromotetracene

Short Name 2,3-dibromotetracene

Formula C18H10Br2

Mass 386.1 u

Point Group C2v

Orientation zx

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
1778 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM