Heptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene (C30H18) - excitons of #2028

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.089 2.865 eV
▸ S2 Bu 0.009 3.442 eV
▸ S3 Ag 0.000 3.940 eV
▸ S4 Ag 0.000 4.194 eV
▸ S5 Bu 4.236 4.277 eV
▸ S6 Ag 0.000 4.318 eV
▸ S7 Bu 0.019 4.659 eV
▸ S8 Bu 0.626 4.854 eV
▸ S9 Ag 0.000 4.934 eV
▸ S10 Bu 0.037 5.119 eV
▸ S11 Ag 0.000 5.202 eV
▸ S12 Bu 0.305 5.276 eV
▸ S13 Ag 0.000 5.372 eV
▸ S14 Bu 0.125 5.462 eV
▸ S15 Ag 0.000 5.550 eV
▸ S16 Ag 0.000 5.730 eV
▸ S17 Bu 0.535 5.794 eV
▸ S18 Ag 0.000 5.809 eV
▸ S19 Bu 0.041 5.947 eV
▸ S20 Ag 0.000 5.966 eV
▸ S21 Bu 0.286 6.027 eV
▸ S22 Au 0.000 6.105 eV
▸ S23 Au 0.000 6.142 eV
▸ S24 Ag 0.000 6.236 eV
▸ S25 Bu 0.499 6.242 eV
▸ S26 Bu 0.052 6.325 eV
▸ S27 Bu 0.022 6.423 eV
▸ S28 Bg 0.000 6.425 eV
▸ S29 Au 0.000 6.430 eV
▸ S30 Bg 0.000 6.466 eV
▸ S31 Ag 0.000 6.520 eV
▸ S32 Bu 0.062 6.551 eV
▸ S33 Ag 0.000 6.578 eV
▸ S34 Bg 0.000 6.584 eV
▸ S35 Bu 0.049 6.603 eV
▸ S36 Au 0.000 6.676 eV
▸ S37 Ag 0.000 6.700 eV
▸ S38 Ag 0.000 6.802 eV
▸ S39 Bu 0.093 6.849 eV
▸ S40 Ag 0.000 6.864 eV
▸ S41 Bu 0.322 6.907 eV
▸ S42 Au 0.000 6.932 eV
▸ S43 Bg 0.000 6.967 eV
▸ S44 Bg 0.000 6.968 eV
▸ S45 Bu 0.048 7.029 eV
▸ S46 Ag 0.000 7.045 eV
▸ S47 Au 0.000 7.055 eV
▸ S48 Bu 0.285 7.176 eV
▸ S49 Ag 0.000 7.204 eV
▸ S50 Au 0.004 7.244 eV
▸ S51 Bu 0.027 7.268 eV
▸ S52 Ag 0.000 7.274 eV
▸ S53 Au 0.000 7.317 eV
▸ S54 Bg 0.000 7.332 eV
▸ S55 Bu 0.011 7.345 eV
▸ S56 Ag 0.000 7.396 eV
▸ S57 Bg 0.000 7.424 eV
▸ S58 Bu 0.278 7.448 eV
▸ S59 Ag 0.000 7.454 eV
▸ S60 Au 0.000 7.465 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31389.77

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:53:46

Legacy ID None

System

Full Name Heptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene

Short Name dibenzo(a,l)pentacene

Formula C30H18

Mass 378.5 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
2028 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM