TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.415 | 3.666 eV |
| ▸ | S2 | A' | 0.009 | 3.688 eV |
| ▸ | S3 | A' | 0.015 | 4.201 eV |
| ▸ | S4 | A' | 0.190 | 4.438 eV |
| ▸ | S5 | A' | 0.516 | 4.612 eV |
| ▸ | S6 | A' | 0.088 | 4.700 eV |
| ▸ | S7 | A' | 0.001 | 4.731 eV |
| ▸ | S8 | A' | 0.179 | 4.898 eV |
| ▸ | S9 | A' | 1.426 | 5.032 eV |
| ▸ | S10 | A' | 0.116 | 5.049 eV |
| ▸ | S11 | A' | 0.184 | 5.095 eV |
| ▸ | S12 | A' | 0.063 | 5.332 eV |
| ▸ | S13 | A' | 0.192 | 5.379 eV |
| ▸ | S14 | A' | 0.110 | 5.479 eV |
| ▸ | S15 | A' | 0.129 | 5.509 eV |
| ▸ | S16 | A' | 0.014 | 5.668 eV |
| ▸ | S17 | A' | 0.017 | 5.752 eV |
| ▸ | S18 | A' | 0.013 | 5.826 eV |
| ▸ | S19 | A' | 0.063 | 5.908 eV |
| ▸ | S20 | A' | 0.071 | 5.994 eV |
| ▸ | S21 | A' | 0.975 | 6.057 eV |
| ▸ | S22 | A' | 0.085 | 6.100 eV |
| ▸ | S23 | A' | 0.343 | 6.184 eV |
| ▸ | S24 | A' | 0.006 | 6.240 eV |
| ▸ | S25 | A' | 0.443 | 6.249 eV |
| ▸ | S26 | A' | 0.399 | 6.365 eV |
| ▸ | S27 | A' | 0.323 | 6.428 eV |
| ▸ | S28 | A" | 0.000 | 6.450 eV |
| ▸ | S29 | A' | 0.045 | 6.454 eV |
| ▸ | S30 | A' | 0.150 | 6.569 eV |
| ▸ | S31 | A' | 0.061 | 6.622 eV |
| ▸ | S32 | A" | 0.000 | 6.628 eV |
| ▸ | S33 | A" | 0.000 | 6.658 eV |
| ▸ | S34 | A' | 0.074 | 6.700 eV |
| ▸ | S35 | A' | 0.075 | 6.765 eV |
| ▸ | S36 | A' | 0.007 | 6.816 eV |
| ▸ | S37 | A' | 0.181 | 6.861 eV |
| ▸ | S38 | A" | 0.001 | 6.871 eV |
| ▸ | S39 | A' | 0.047 | 6.913 eV |
| ▸ | S40 | A" | 0.000 | 6.953 eV |
| ▸ | S41 | A' | 0.010 | 6.961 eV |
| ▸ | S42 | A' | 0.034 | 7.033 eV |
| ▸ | S43 | A" | 0.002 | 7.060 eV |
| ▸ | S44 | A" | 0.000 | 7.087 eV |
| ▸ | S45 | A' | 0.012 | 7.104 eV |
| ▸ | S46 | A" | 0.000 | 7.155 eV |
| ▸ | S47 | A' | 0.051 | 7.158 eV |
| ▸ | S48 | A' | 0.021 | 7.188 eV |
| ▸ | S49 | A" | 0.005 | 7.207 eV |
| ▸ | S50 | A" | 0.001 | 7.214 eV |
| ▸ | S51 | A' | 0.100 | 7.256 eV |
| ▸ | S52 | A" | 0.000 | 7.277 eV |
| ▸ | S53 | A" | 0.001 | 7.280 eV |
| ▸ | S54 | A' | 0.178 | 7.287 eV |
| ▸ | S55 | A' | 0.053 | 7.327 eV |
| ▸ | S56 | A' | 0.023 | 7.361 eV |
| ▸ | S57 | A" | 0.004 | 7.416 eV |
| ▸ | S58 | A" | 0.001 | 7.429 eV |
| ▸ | S59 | A' | 0.191 | 7.438 eV |
| ▸ | S60 | A" | 0.000 | 7.450 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31358.32
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:38:37
Added 2026-09-14 07:31:48
Legacy ID None
System
Full Name Tribenzo[b,k,pqr]perylene
Short Name CID136010
PubChem CID 136010
Formula C30H16
Mass 376.5 u
Point Group Cs
Orientation xy
Aliases
Benzo[qr]naphtho[2,1,8,7-fghi]pentacene
octacyclo[16.12.0.0^{2,15}.0^{3,12}.0^{4,29}.0^{6,11}.0^{19,24}.0^{25,30}]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21,23,25(30),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 |
|---|---|---|---|---|---|---|---|
| 1858 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix