2,3-Dibromopentacene (C22H12Br2) - excitons of #1810

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B1 0.104 2.542 eV
▸ S2 A1 0.015 3.487 eV
▸ S3 B1 0.001 3.737 eV
▸ S4 B1 0.003 3.915 eV
▸ S5 A1 2.373 4.625 eV
▸ S6 A2 0.000 4.743 eV
▸ S7 A1 3.444 4.776 eV
▸ S8 B1 0.005 4.794 eV
▸ S9 B1 0.004 4.882 eV
▸ S10 B1 0.000 5.323 eV
▸ S11 A2 0.000 5.392 eV
▸ S12 B1 0.000 5.435 eV
▸ S13 A1 0.077 5.590 eV
▸ S14 B2 0.000 5.646 eV
▸ S15 B1 0.010 5.654 eV
▸ S16 B1 0.002 5.686 eV
▸ S17 A1 0.018 5.860 eV
▸ S18 B2 0.000 5.948 eV
▸ S19 A1 0.017 6.053 eV
▸ S20 B2 0.000 6.087 eV
▸ S21 B2 0.000 6.229 eV
▸ S22 B1 0.393 6.247 eV
▸ S23 A2 0.000 6.253 eV
▸ S24 B1 0.019 6.274 eV
▸ S25 B1 0.024 6.305 eV
▸ S26 B2 0.000 6.312 eV
▸ S27 A2 0.000 6.319 eV
▸ S28 A1 0.022 6.336 eV
▸ S29 B2 0.000 6.466 eV
▸ S30 A2 0.000 6.471 eV
▸ S31 B1 0.001 6.546 eV
▸ S32 A1 0.003 6.619 eV
▸ S33 A2 0.000 6.620 eV
▸ S34 B2 0.000 6.650 eV
▸ S35 B1 0.007 6.718 eV
▸ S36 A1 0.000 6.767 eV
▸ S37 B2 0.000 6.840 eV
▸ S38 B1 0.010 6.854 eV
▸ S39 A1 0.000 6.921 eV
▸ S40 B1 0.008 6.970 eV
▸ S41 A2 0.000 6.986 eV
▸ S42 A2 0.000 7.059 eV
▸ S43 A1 0.014 7.074 eV
▸ S44 B1 0.015 7.089 eV
▸ S45 A1 0.037 7.100 eV
▸ S46 A2 0.000 7.125 eV
▸ S47 A2 0.000 7.180 eV
▸ S48 B2 0.000 7.185 eV
▸ S49 B2 0.000 7.206 eV
▸ S50 A1 0.019 7.231 eV
▸ S51 B1 0.021 7.272 eV
▸ S52 A1 0.004 7.284 eV
▸ S53 A2 0.000 7.393 eV
▸ S54 A2 0.000 7.444 eV
▸ S55 B2 0.000 7.451 eV
▸ S56 B1 0.019 7.505 eV
▸ S57 B2 0.000 7.544 eV
▸ S58 A1 0.184 7.600 eV
▸ S59 B1 0.003 7.673 eV
▸ S60 A2 0.000 7.677 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -163096.10

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 10:43:45

Added 2026-09-14 07:07:09

Legacy ID None

System

Full Name 2,3-Dibromopentacene

Short Name 9,10-dibromopentacene

PubChem CID 22061719

Formula C22H12Br2

Mass 436.1 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
1810 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM