Dibenzo[a,j]perylene (C28H16) - excitons of #2029

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 Au 0.595 2.666 eV
▸ S2 Ag 0.000 3.491 eV
▸ S3 Ag 0.000 3.682 eV
▸ S4 Ag 0.000 3.815 eV
▸ S5 Au 0.000 3.859 eV
▸ S6 Ag 0.000 4.125 eV
▸ S7 Ag 0.000 4.472 eV
▸ S8 Au 0.023 4.662 eV
▸ S9 Ag 0.000 4.758 eV
▸ S10 Au 0.060 4.804 eV
▸ S11 Au 1.030 5.051 eV
▸ S12 Au 0.060 5.306 eV
▸ S13 Au 0.273 5.352 eV
▸ S14 Ag 0.000 5.363 eV
▸ S15 Ag 0.000 5.416 eV
▸ S16 Au 0.094 5.556 eV
▸ S17 Ag 0.000 5.597 eV
▸ S18 Au 0.724 5.769 eV
▸ S19 Ag 0.000 5.899 eV
▸ S20 Au 0.318 6.002 eV
▸ S21 Ag 0.000 6.030 eV
▸ S22 Ag 0.000 6.110 eV
▸ S23 Au 1.524 6.182 eV
▸ S24 Au 0.007 6.197 eV
▸ S25 Ag 0.000 6.203 eV
▸ S26 Ag 0.000 6.242 eV
▸ S27 Au 0.122 6.276 eV
▸ S28 Ag 0.000 6.286 eV
▸ S29 Ag 0.000 6.361 eV
▸ S30 Au 0.423 6.368 eV
▸ S31 Au 0.191 6.391 eV
▸ S32 Au 0.350 6.413 eV
▸ S33 Ag 0.000 6.423 eV
▸ S34 Au 0.021 6.510 eV
▸ S35 Ag 0.000 6.559 eV
▸ S36 Ag 0.000 6.616 eV
▸ S37 Au 0.012 6.687 eV
▸ S38 Au 0.105 6.718 eV
▸ S39 Au 0.160 6.726 eV
▸ S40 Au 0.012 6.750 eV
▸ S41 Ag 0.000 6.771 eV
▸ S42 Au 0.488 6.825 eV
▸ S43 Au 0.086 6.842 eV
▸ S44 Ag 0.000 6.859 eV
▸ S45 Au 0.164 6.869 eV
▸ S46 Au 0.162 6.902 eV
▸ S47 Ag 0.000 6.959 eV
▸ S48 Ag 0.000 6.980 eV
▸ S49 Ag 0.000 7.012 eV
▸ S50 Au 0.246 7.069 eV
▸ S51 Ag 0.000 7.095 eV
▸ S52 Au 0.071 7.112 eV
▸ S53 Ag 0.000 7.172 eV
▸ S54 Au 0.053 7.189 eV
▸ S55 Au 0.504 7.202 eV
▸ S56 Ag 0.000 7.263 eV
▸ S57 Ag 0.000 7.371 eV
▸ S58 Ag 0.000 7.424 eV
▸ S59 Au 0.086 7.452 eV
▸ S60 Au 0.075 7.486 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29282.79

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 01:15:26

Added 2026-09-14 08:54:13

Legacy ID None

System

Full Name Dibenzo[a,j]perylene

Short Name dibenzo(a)perylene

PubChem CID 123034

Formula C28H16

Mass 352.4 u

Point Group Ci

Orientation xy

Aliases heptacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{16,21}.0^{23,27}.0^{14,28}]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene

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
2029 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM