TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.008 | 3.942 eV |
| ▸ | S2 | A' | 0.020 | 4.140 eV |
| ▸ | S3 | A' | 0.080 | 4.615 eV |
| ▸ | S4 | A' | 0.168 | 4.654 eV |
| ▸ | S5 | A' | 1.871 | 4.764 eV |
| ▸ | S6 | A' | 0.020 | 4.936 eV |
| ▸ | S7 | A' | 0.293 | 5.083 eV |
| ▸ | S8 | A' | 0.410 | 5.113 eV |
| ▸ | S9 | A' | 0.299 | 5.373 eV |
| ▸ | S10 | A' | 0.052 | 5.576 eV |
| ▸ | S11 | A' | 0.003 | 5.620 eV |
| ▸ | S12 | A' | 0.568 | 5.660 eV |
| ▸ | S13 | A' | 0.112 | 5.767 eV |
| ▸ | S14 | A' | 0.003 | 5.951 eV |
| ▸ | S15 | A' | 0.117 | 6.059 eV |
| ▸ | S16 | A' | 0.002 | 6.114 eV |
| ▸ | S17 | A' | 0.016 | 6.143 eV |
| ▸ | S18 | A' | 0.133 | 6.314 eV |
| ▸ | S19 | A' | 0.090 | 6.436 eV |
| ▸ | S20 | A' | 0.002 | 6.503 eV |
| ▸ | S21 | A' | 0.015 | 6.559 eV |
| ▸ | S22 | A' | 0.013 | 6.576 eV |
| ▸ | S23 | A' | 0.065 | 6.710 eV |
| ▸ | S24 | A" | 0.000 | 6.769 eV |
| ▸ | S25 | A' | 0.013 | 6.779 eV |
| ▸ | S26 | A' | 0.428 | 6.825 eV |
| ▸ | S27 | A" | 0.001 | 6.851 eV |
| ▸ | S28 | A' | 0.385 | 6.870 eV |
| ▸ | S29 | A' | 0.130 | 6.913 eV |
| ▸ | S30 | A' | 0.169 | 6.931 eV |
| ▸ | S31 | A" | 0.000 | 6.971 eV |
| ▸ | S32 | A" | 0.000 | 6.997 eV |
| ▸ | S33 | A" | 0.000 | 7.050 eV |
| ▸ | S34 | A' | 0.023 | 7.055 eV |
| ▸ | S35 | A" | 0.000 | 7.111 eV |
| ▸ | S36 | A' | 0.093 | 7.150 eV |
| ▸ | S37 | A' | 0.048 | 7.176 eV |
| ▸ | S38 | A" | 0.001 | 7.244 eV |
| ▸ | S39 | A' | 0.082 | 7.263 eV |
| ▸ | S40 | A" | 0.000 | 7.269 eV |
| ▸ | S41 | A" | 0.002 | 7.281 eV |
| ▸ | S42 | A' | 0.439 | 7.288 eV |
| ▸ | S43 | A' | 0.119 | 7.305 eV |
| ▸ | S44 | A" | 0.001 | 7.332 eV |
| ▸ | S45 | A' | 0.035 | 7.379 eV |
| ▸ | S46 | A" | 0.000 | 7.395 eV |
| ▸ | S47 | A" | 0.000 | 7.435 eV |
| ▸ | S48 | A' | 0.288 | 7.441 eV |
| ▸ | S49 | A" | 0.000 | 7.447 eV |
| ▸ | S50 | A" | 0.000 | 7.458 eV |
| ▸ | S51 | A' | 0.196 | 7.524 eV |
| ▸ | S52 | A" | 0.001 | 7.537 eV |
| ▸ | S53 | A" | 0.005 | 7.546 eV |
| ▸ | S54 | A" | 0.000 | 7.621 eV |
| ▸ | S55 | A' | 0.051 | 7.622 eV |
| ▸ | S56 | A" | 0.006 | 7.649 eV |
| ▸ | S57 | A" | 0.000 | 7.673 eV |
| ▸ | S58 | A' | 0.429 | 7.686 eV |
| ▸ | S59 | A" | 0.000 | 7.725 eV |
| ▸ | S60 | A' | 0.175 | 7.739 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27210.10
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:12:52
Added 2026-09-10 21:41:23
Legacy ID None
System
Full Name Dibenzo[f,k]tetraphene
Short Name tribenz[a,c,h]anthracene
PubChem CID 95719
Formula C26H16
Mass 328.4 u
Point Group Cs
Orientation xy
Aliases
hexacyclo[12.12.0.0^{2,7}.0^{8,13}.0^{16,25}.0^{17,22}]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene
Naphtho[1,2-b]triphenylene
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 |
|---|---|---|---|---|---|---|---|
| 1752 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix