Heptacyclo[16.12.0.03,16.04,9.010,15.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene (C30H18) - excitons of #2026

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B1 0.074 2.787 eV
▸ S2 A1 0.017 3.512 eV
▸ S3 B1 0.003 3.940 eV
▸ S4 B1 0.001 4.161 eV
▸ S5 B1 0.019 4.264 eV
▸ S6 A1 4.022 4.407 eV
▸ S7 B1 0.099 4.539 eV
▸ S8 A1 0.053 4.574 eV
▸ S9 A1 0.167 4.993 eV
▸ S10 B1 0.005 5.058 eV
▸ S11 B1 0.013 5.134 eV
▸ S12 B1 0.004 5.334 eV
▸ S13 A1 0.160 5.481 eV
▸ S14 B1 0.002 5.493 eV
▸ S15 B1 0.337 5.559 eV
▸ S16 A1 1.033 5.631 eV
▸ S17 B1 0.229 5.670 eV
▸ S18 A1 0.057 5.815 eV
▸ S19 B1 0.114 5.925 eV
▸ S20 A1 0.169 6.001 eV
▸ S21 B1 0.007 6.038 eV
▸ S22 B2 0.000 6.041 eV
▸ S23 B1 0.455 6.068 eV
▸ S24 B2 0.000 6.094 eV
▸ S25 A1 0.036 6.136 eV
▸ S26 A1 0.001 6.202 eV
▸ S27 B1 0.087 6.330 eV
▸ S28 A2 0.000 6.359 eV
▸ S29 B2 0.000 6.369 eV
▸ S30 A2 0.000 6.411 eV
▸ S31 B1 0.048 6.492 eV
▸ S32 A1 0.001 6.506 eV
▸ S33 A2 0.000 6.546 eV
▸ S34 B1 0.015 6.568 eV
▸ S35 B2 0.000 6.610 eV
▸ S36 A1 0.002 6.615 eV
▸ S37 B1 0.024 6.738 eV
▸ S38 A1 0.004 6.792 eV
▸ S39 A1 0.004 6.857 eV
▸ S40 B1 0.003 6.865 eV
▸ S41 A2 0.000 6.870 eV
▸ S42 B2 0.000 6.911 eV
▸ S43 B1 0.018 6.913 eV
▸ S44 A2 0.000 6.932 eV
▸ S45 A1 0.019 6.961 eV
▸ S46 A1 0.009 6.999 eV
▸ S47 A1 0.126 7.073 eV
▸ S48 B1 0.212 7.118 eV
▸ S49 A1 0.119 7.135 eV
▸ S50 A2 0.000 7.145 eV
▸ S51 A1 0.000 7.212 eV
▸ S52 B2 0.001 7.251 eV
▸ S53 B1 0.029 7.268 eV
▸ S54 B1 0.122 7.288 eV
▸ S55 A1 0.005 7.302 eV
▸ S56 A2 0.000 7.307 eV
▸ S57 B1 0.000 7.336 eV
▸ S58 B2 0.002 7.346 eV
▸ S59 A2 0.000 7.375 eV
▸ S60 A2 0.000 7.399 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31389.69

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:52:46

Legacy ID None

System

Full Name Heptacyclo[16.12.0.03,16.04,9.010,15.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene

Short Name dibenzo[a,c]pentacene

Formula C30H18

Mass 378.5 u

Point Group C2v

Orientation zx

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
2026 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM