Hexacyclo[12.12.0.03,12.04,9.016,25.017,22]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene (C26H16) - excitons of #1645

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.084 3.412 eV
▸ S2 Bu 0.001 3.643 eV
▸ S3 Ag 0.000 4.405 eV
▸ S4 Bu 3.449 4.528 eV
▸ S5 Ag 0.000 4.586 eV
▸ S6 Ag 0.000 4.877 eV
▸ S7 Bu 0.025 4.969 eV
▸ S8 Bu 0.262 5.086 eV
▸ S9 Ag 0.000 5.263 eV
▸ S10 Ag 0.000 5.477 eV
▸ S11 Bu 0.471 5.485 eV
▸ S12 Bu 0.162 5.569 eV
▸ S13 Ag 0.000 5.572 eV
▸ S14 Ag 0.000 5.911 eV
▸ S15 Ag 0.000 6.025 eV
▸ S16 Bu 0.155 6.146 eV
▸ S17 Ag 0.000 6.153 eV
▸ S18 Bu 0.908 6.199 eV
▸ S19 Ag 0.000 6.322 eV
▸ S20 Bg 0.000 6.366 eV
▸ S21 Bu 0.027 6.368 eV
▸ S22 Bg 0.000 6.437 eV
▸ S23 Ag 0.000 6.509 eV
▸ S24 Bu 0.145 6.614 eV
▸ S25 Bu 0.110 6.672 eV
▸ S26 Bg 0.000 6.687 eV
▸ S27 Au 0.000 6.703 eV
▸ S28 Ag 0.000 6.772 eV
▸ S29 Au 0.000 6.800 eV
▸ S30 Ag 0.000 6.902 eV
▸ S31 Bu 0.024 6.908 eV
▸ S32 Au 0.000 6.941 eV
▸ S33 Bg 0.000 6.954 eV
▸ S34 Bu 0.087 7.044 eV
▸ S35 Ag 0.000 7.054 eV
▸ S36 Ag 0.000 7.134 eV
▸ S37 Bu 0.675 7.140 eV
▸ S38 Ag 0.000 7.185 eV
▸ S39 Bg 0.000 7.211 eV
▸ S40 Au 0.005 7.260 eV
▸ S41 Au 0.000 7.269 eV
▸ S42 Bu 0.164 7.278 eV
▸ S43 Bg 0.000 7.353 eV
▸ S44 Au 0.000 7.364 eV
▸ S45 Ag 0.000 7.390 eV
▸ S46 Bu 0.242 7.422 eV
▸ S47 Bg 0.000 7.431 eV
▸ S48 Bg 0.000 7.464 eV
▸ S49 Au 0.000 7.483 eV
▸ S50 Bg 0.000 7.486 eV
▸ S51 Ag 0.000 7.531 eV
▸ S52 Bu 0.048 7.571 eV
▸ S53 Au 0.003 7.617 eV
▸ S54 Bg 0.000 7.617 eV
▸ S55 Bu 0.105 7.618 eV
▸ S56 Ag 0.000 7.685 eV
▸ S57 Au 0.001 7.698 eV
▸ S58 Bg 0.000 7.706 eV
▸ S59 Au 0.002 7.734 eV
▸ S60 Ag 0.000 7.767 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27209.86

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:13:58

Legacy ID None

System

Full Name Hexacyclo[12.12.0.03,12.04,9.016,25.017,22]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene

Short Name dibenzo(a,j)naphthacene

Formula C26H16

Mass 328.4 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
1645 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM