Heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene (C28H16) - excitons of #2033

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B2 0.774 3.401 eV
▸ S2 B2 0.001 3.786 eV
▸ S3 A1 0.000 4.040 eV
▸ S4 B2 0.008 4.400 eV
▸ S5 B2 0.015 4.665 eV
▸ S6 A1 0.149 4.751 eV
▸ S7 B2 0.000 4.818 eV
▸ S8 A1 0.351 4.932 eV
▸ S9 B2 0.309 5.076 eV
▸ S10 A1 0.120 5.110 eV
▸ S11 B2 0.139 5.136 eV
▸ S12 A1 0.000 5.326 eV
▸ S13 A1 0.319 5.558 eV
▸ S14 B2 0.017 5.744 eV
▸ S15 A1 0.000 5.763 eV
▸ S16 A1 0.253 5.819 eV
▸ S17 B2 1.659 5.988 eV
▸ S18 A1 0.018 6.065 eV
▸ S19 B2 0.744 6.066 eV
▸ S20 B2 0.037 6.183 eV
▸ S21 A1 0.001 6.187 eV
▸ S22 B2 0.037 6.238 eV
▸ S23 A2 0.000 6.368 eV
▸ S24 B1 0.000 6.401 eV
▸ S25 A2 0.000 6.420 eV
▸ S26 A1 0.615 6.482 eV
▸ S27 B2 0.041 6.504 eV
▸ S28 A1 0.032 6.546 eV
▸ S29 B2 0.001 6.625 eV
▸ S30 A1 0.258 6.636 eV
▸ S31 B2 0.087 6.717 eV
▸ S32 A1 0.106 6.719 eV
▸ S33 A2 0.000 6.733 eV
▸ S34 B2 0.133 6.780 eV
▸ S35 A1 0.108 6.814 eV
▸ S36 A1 0.047 6.842 eV
▸ S37 B2 0.036 6.901 eV
▸ S38 B1 0.004 6.953 eV
▸ S39 B1 0.000 7.040 eV
▸ S40 A2 0.000 7.045 eV
▸ S41 B1 0.000 7.100 eV
▸ S42 B2 0.117 7.106 eV
▸ S43 A2 0.000 7.123 eV
▸ S44 A1 0.638 7.165 eV
▸ S45 B1 0.001 7.171 eV
▸ S46 B2 0.001 7.187 eV
▸ S47 A1 0.198 7.214 eV
▸ S48 A2 0.000 7.273 eV
▸ S49 A1 0.096 7.281 eV
▸ S50 B2 0.022 7.351 eV
▸ S51 A1 0.121 7.352 eV
▸ S52 B1 0.003 7.353 eV
▸ S53 A2 0.000 7.360 eV
▸ S54 A1 0.242 7.474 eV
▸ S55 A2 0.000 7.478 eV
▸ S56 B2 0.055 7.483 eV
▸ S57 B1 0.001 7.523 eV
▸ S58 A2 0.000 7.541 eV
▸ S59 B1 0.003 7.573 eV
▸ S60 A2 0.000 7.634 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29283.90

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:55:55

Legacy ID None

System

Full Name Heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene

Short Name dibenzo[fg,ij]pentaphene

Formula C28H16

Mass 352.4 u

Point Group C2v

Orientation yz

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
2033 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM