TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | 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 2026-09-10 04:20:56
Added 2026-09-14 08:52:46
Legacy ID None
System
Full Name Dibenzo[a,c]pentacene
Short Name dibenzo[a,c]pentacene
PubChem CID 136040
Formula C30H18
Mass 378.5 u
Point Group C2v
Orientation zx
Aliases
DIBENZ[A,C]PENTACENE
dibenzopentacene
heptacyclo[16.12.0.0^{3,16}.0^{4,9}.0^{10,15}.0^{20,29}.0^{22,27}]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
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