5-(4-Tetracen-5-ylphenyl)tetracene (C42H26) - excitons of #2098

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B1 0.379 3.027 eV
▸ S2 A1 0.000 3.092 eV
▸ S3 B1 0.000 3.764 eV
▸ S4 A1 0.000 3.765 eV
▸ S5 A1 0.000 3.941 eV
▸ S6 B1 0.000 3.941 eV
▸ S7 B1 0.008 4.440 eV
▸ S8 A1 0.006 4.464 eV
▸ S9 B1 0.000 4.565 eV
▸ S10 A1 0.017 4.573 eV
▸ S11 B2 0.000 4.919 eV
▸ S12 B1 0.020 4.934 eV
▸ S13 A2 0.000 4.941 eV
▸ S14 B2 0.000 4.976 eV
▸ S15 A2 0.000 4.994 eV
▸ S16 A1 0.295 4.994 eV
▸ S17 B1 0.016 5.182 eV
▸ S18 B1 0.000 5.286 eV
▸ S19 A1 0.035 5.287 eV
▸ S20 A1 3.423 5.349 eV
▸ S21 B1 0.001 5.392 eV
▸ S22 A1 3.682 5.449 eV
▸ S23 B2 0.000 5.464 eV
▸ S24 B1 0.000 5.536 eV
▸ S25 A1 0.431 5.536 eV
▸ S26 B1 0.001 5.620 eV
▸ S27 A1 0.000 5.626 eV
▸ S28 A1 0.002 5.637 eV
▸ S29 B1 0.000 5.638 eV
▸ S30 B1 0.007 5.661 eV
▸ S31 A1 0.000 5.679 eV
▸ S32 B1 0.000 5.716 eV
▸ S33 A1 0.001 5.721 eV
▸ S34 B1 0.000 5.746 eV
▸ S35 A1 0.183 5.754 eV
▸ S36 B1 0.000 5.886 eV
▸ S37 A1 0.016 5.892 eV
▸ S38 B2 0.000 6.029 eV
▸ S39 A2 0.000 6.046 eV
▸ S40 A2 0.000 6.110 eV
▸ S41 B2 0.001 6.111 eV
▸ S42 B1 0.328 6.128 eV
▸ S43 A1 0.000 6.140 eV
▸ S44 B1 0.016 6.226 eV
▸ S45 B1 0.378 6.353 eV
▸ S46 A1 0.000 6.402 eV
▸ S47 B2 0.000 6.405 eV
▸ S48 A2 0.000 6.406 eV
▸ S49 A1 0.000 6.452 eV
▸ S50 B1 0.059 6.467 eV
▸ S51 B1 0.261 6.509 eV
▸ S52 A2 0.000 6.512 eV
▸ S53 B2 0.000 6.512 eV
▸ S54 B2 0.001 6.520 eV
▸ S55 A1 0.005 6.521 eV
▸ S56 A2 0.000 6.528 eV
▸ S57 B1 0.248 6.541 eV
▸ S58 A1 0.002 6.574 eV
▸ S59 B2 0.005 6.576 eV
▸ S60 A2 0.000 6.578 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -43961.63

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 21:01:38

Added 2026-09-15 07:24:59

Legacy ID None

System

Full Name 5-(4-Tetracen-5-ylphenyl)tetracene

Short Name 1,4-di(tetracen-5-yl)benzene

PubChem CID 91546596

Formula C42H26

Mass 530.7 u

Point Group C2v

Orientation xz

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
2098 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM