Heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene (C28H16) - excitons of #2034

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.898 3.460 eV
▸ S2 Ag 0.000 3.789 eV
▸ S3 Bu 0.008 4.058 eV
▸ S4 Ag 0.000 4.405 eV
▸ S5 Ag 0.000 4.612 eV
▸ S6 Ag 0.000 4.792 eV
▸ S7 Ag 0.000 4.891 eV
▸ S8 Bu 0.532 4.930 eV
▸ S9 Ag 0.000 5.054 eV
▸ S10 Bu 0.524 5.069 eV
▸ S11 Bu 0.310 5.192 eV
▸ S12 Ag 0.000 5.388 eV
▸ S13 Ag 0.000 5.553 eV
▸ S14 Bu 0.048 5.589 eV
▸ S15 Bu 0.433 5.820 eV
▸ S16 Ag 0.000 5.946 eV
▸ S17 Bu 1.026 5.968 eV
▸ S18 Ag 0.000 5.976 eV
▸ S19 Bu 1.429 6.074 eV
▸ S20 Bu 0.020 6.166 eV
▸ S21 Ag 0.000 6.225 eV
▸ S22 Ag 0.000 6.305 eV
▸ S23 Bg 0.000 6.354 eV
▸ S24 Bu 0.210 6.418 eV
▸ S25 Bu 0.177 6.486 eV
▸ S26 Au 0.000 6.529 eV
▸ S27 Bu 0.129 6.532 eV
▸ S28 Bg 0.000 6.540 eV
▸ S29 Ag 0.000 6.599 eV
▸ S30 Bg 0.000 6.601 eV
▸ S31 Bu 0.102 6.604 eV
▸ S32 Ag 0.000 6.660 eV
▸ S33 Bu 0.046 6.739 eV
▸ S34 Ag 0.000 6.752 eV
▸ S35 Bu 0.259 6.804 eV
▸ S36 Ag 0.000 6.925 eV
▸ S37 Au 0.000 6.938 eV
▸ S38 Bu 0.022 6.954 eV
▸ S39 Bg 0.000 6.966 eV
▸ S40 Au 0.005 7.046 eV
▸ S41 Au 0.000 7.067 eV
▸ S42 Bu 0.114 7.079 eV
▸ S43 Ag 0.000 7.180 eV
▸ S44 Au 0.001 7.189 eV
▸ S45 Bg 0.000 7.212 eV
▸ S46 Au 0.000 7.213 eV
▸ S47 Bu 1.270 7.229 eV
▸ S48 Bu 0.147 7.253 eV
▸ S49 Ag 0.000 7.332 eV
▸ S50 Au 0.000 7.389 eV
▸ S51 Bu 0.001 7.425 eV
▸ S52 Ag 0.000 7.431 eV
▸ S53 Bg 0.000 7.448 eV
▸ S54 Bg 0.000 7.458 eV
▸ S55 Au 0.000 7.522 eV
▸ S56 Bu 0.025 7.547 eV
▸ S57 Ag 0.000 7.549 eV
▸ S58 Au 0.000 7.572 eV
▸ S59 Bg 0.000 7.576 eV
▸ S60 Ag 0.000 7.623 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29283.92

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:56:19

Legacy ID None

System

Full Name Heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene

Short Name dibenzo[fg,qr]pentacene

Formula C28H16

Mass 352.4 u

Point Group C2h

Orientation xy

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
2034 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM