Dibenzo[de,mn]tetracene (C24H14) - excitons of #1087

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 Bu 0.957 2.725 eV
▸ S2 Ag 0.000 3.762 eV
▸ S3 Ag 0.000 3.992 eV
▸ S4 Bu 0.025 4.022 eV
▸ S5 Ag 0.000 4.114 eV
▸ S6 Ag 0.000 4.440 eV
▸ S7 Ag 0.000 4.532 eV
▸ S8 Bu 0.424 4.817 eV
▸ S9 Ag 0.000 5.130 eV
▸ S10 Bu 0.010 5.267 eV
▸ S11 Bu 0.211 5.397 eV
▸ S12 Ag 0.000 5.809 eV
▸ S13 Bu 0.000 5.847 eV
▸ S14 Au 0.000 5.855 eV
▸ S15 Bu 0.018 5.898 eV
▸ S16 Bu 0.564 6.008 eV
▸ S17 Au 0.000 6.056 eV
▸ S18 Bg 0.000 6.086 eV
▸ S19 Au 0.000 6.143 eV
▸ S20 Bu 0.298 6.150 eV
▸ S21 Bu 0.415 6.214 eV
▸ S22 Ag 0.000 6.354 eV
▸ S23 Bu 0.027 6.449 eV
▸ S24 Au 0.000 6.462 eV
▸ S25 Ag 0.000 6.509 eV
▸ S26 Bu 0.575 6.536 eV
▸ S27 Bg 0.000 6.606 eV
▸ S28 Ag 0.000 6.663 eV
▸ S29 Bu 0.719 6.750 eV
▸ S30 Bg 0.000 6.762 eV
▸ S31 Bg 0.000 6.797 eV
▸ S32 Bu 0.643 6.858 eV
▸ S33 Bg 0.000 6.862 eV
▸ S34 Ag 0.000 7.000 eV
▸ S35 Ag 0.000 7.108 eV
▸ S36 Au 0.003 7.189 eV
▸ S37 Bu 0.496 7.225 eV
▸ S38 Bg 0.000 7.228 eV
▸ S39 Ag 0.000 7.250 eV
▸ S40 Ag 0.000 7.272 eV
▸ S41 Au 0.002 7.276 eV
▸ S42 Bu 2.079 7.280 eV
▸ S43 Bg 0.000 7.347 eV
▸ S44 Au 0.001 7.417 eV
▸ S45 Ag 0.000 7.452 eV
▸ S46 Au 0.000 7.535 eV
▸ S47 Bu 0.035 7.539 eV
▸ S48 Ag 0.000 7.562 eV
▸ S49 Bg 0.000 7.562 eV
▸ S50 Bu 0.018 7.587 eV
▸ S51 Ag 0.000 7.620 eV
▸ S52 Bg 0.000 7.655 eV
▸ S53 Au 0.003 7.698 eV
▸ S54 Ag 0.000 7.723 eV
▸ S55 Au 0.001 7.771 eV
▸ S56 Bu 0.183 7.786 eV
▸ S57 Bg 0.000 7.790 eV
▸ S58 Bg 0.000 7.870 eV
▸ S59 Bg 0.000 7.878 eV
▸ S60 Ag 0.000 7.881 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25103.21

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-01 07:52:01

Added 2026-09-01 09:28:41

Legacy ID None

System

Full Name Dibenzo[de,mn]tetracene

Short Name zethrene

PubChem CID 12445035

Formula C24H14

Mass 302.4 u

Point Group C2h

Orientation xy

Aliases Dibenzo[de,mn]naphthacene
hexacyclo[13.7.1.1^{4,8}.0^{2,13}.0^{19,23}.0^{12,24}]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene

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
1087 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM