Dibenzo[de,uv]pentacene (C28H16) - excitons of #2017

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

—
—

EXCITONS / HOLES Orbitals Excitons

▸ S1 B1 0.044 3.360 eV
▸ S2 A1 0.021 3.613 eV
▸ S3 A1 0.397 4.196 eV
▸ S4 A1 1.070 4.228 eV
▸ S5 B1 0.128 4.363 eV
▸ S6 B1 0.035 4.616 eV
▸ S7 B1 0.113 4.799 eV
▸ S8 A1 0.115 4.862 eV
▸ S9 B1 0.018 4.938 eV
▸ S10 B1 0.205 5.161 eV
▸ S11 B1 0.075 5.242 eV
▸ S12 A1 1.123 5.403 eV
▸ S13 A1 1.541 5.418 eV
▸ S14 B1 0.002 5.515 eV
▸ S15 A1 0.030 5.646 eV
▸ S16 B1 0.003 5.688 eV
▸ S17 A1 0.299 5.911 eV
▸ S18 B1 0.045 6.015 eV
▸ S19 A1 0.056 6.063 eV
▸ S20 B1 0.264 6.157 eV
▸ S21 A1 0.241 6.166 eV
▸ S22 B1 0.563 6.254 eV
▸ S23 B2 0.000 6.303 eV
▸ S24 B2 0.000 6.407 eV
▸ S25 B1 0.139 6.491 eV
▸ S26 A1 0.012 6.521 eV
▸ S27 A2 0.000 6.560 eV
▸ S28 B1 0.008 6.562 eV
▸ S29 A1 0.117 6.571 eV
▸ S30 A2 0.000 6.615 eV
▸ S31 A1 0.011 6.670 eV
▸ S32 B1 0.085 6.705 eV
▸ S33 A1 0.031 6.716 eV
▸ S34 B2 0.000 6.764 eV
▸ S35 A2 0.000 6.812 eV
▸ S36 B1 0.033 6.896 eV
▸ S37 A2 0.000 6.918 eV
▸ S38 B2 0.000 6.920 eV
▸ S39 B1 0.497 6.954 eV
▸ S40 A1 0.005 6.961 eV
▸ S41 B2 0.000 6.969 eV
▸ S42 A1 0.025 6.977 eV
▸ S43 A1 0.013 7.059 eV
▸ S44 B1 0.043 7.098 eV
▸ S45 A2 0.000 7.141 eV
▸ S46 B2 0.000 7.159 eV
▸ S47 A2 0.000 7.162 eV
▸ S48 B1 0.390 7.317 eV
▸ S49 A1 0.018 7.335 eV
▸ S50 B2 0.002 7.341 eV
▸ S51 B1 0.008 7.365 eV
▸ S52 A2 0.000 7.402 eV
▸ S53 A1 0.001 7.417 eV
▸ S54 B1 0.072 7.477 eV
▸ S55 A1 0.033 7.509 eV
▸ S56 B2 0.002 7.509 eV
▸ S57 A1 0.002 7.541 eV
▸ S58 A2 0.000 7.600 eV
▸ S59 A2 0.000 7.622 eV
▸ S60 A2 0.000 7.627 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29283.86

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 00:55:50

Added 2026-09-14 08:49:13

Legacy ID None

System

Full Name Dibenzo[de,uv]pentacene

Short Name Dibenzo(DE,UV)pentacene

PubChem CID 9130

Formula C28H16

Mass 352.4 u

Point Group C2v

Orientation zx

Aliases heptacyclo[14.10.2.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,28}.0^{23,27}]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),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
2017 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM