TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.010 | 3.863 eV |
| ▸ | S2 | A" | 0.237 | 3.884 eV |
| ▸ | S3 | A' | 0.001 | 4.196 eV |
| ▸ | S4 | A" | 0.022 | 4.466 eV |
| ▸ | S5 | A' | 1.056 | 4.641 eV |
| ▸ | S6 | A" | 0.017 | 4.741 eV |
| ▸ | S7 | A' | 0.005 | 4.885 eV |
| ▸ | S8 | A" | 0.007 | 5.048 eV |
| ▸ | S9 | A" | 0.379 | 5.089 eV |
| ▸ | S10 | A' | 0.117 | 5.133 eV |
| ▸ | S11 | A' | 0.029 | 5.308 eV |
| ▸ | S12 | A" | 0.084 | 5.373 eV |
| ▸ | S13 | A' | 0.006 | 5.551 eV |
| ▸ | S14 | A" | 0.097 | 5.555 eV |
| ▸ | S15 | A' | 0.017 | 5.681 eV |
| ▸ | S16 | A" | 0.327 | 5.724 eV |
| ▸ | S17 | A' | 0.066 | 5.789 eV |
| ▸ | S18 | A" | 0.341 | 5.917 eV |
| ▸ | S19 | A' | 0.002 | 5.918 eV |
| ▸ | S20 | A" | 0.083 | 6.016 eV |
| ▸ | S21 | A" | 0.003 | 6.108 eV |
| ▸ | S22 | A' | 0.218 | 6.189 eV |
| ▸ | S23 | A" | 0.150 | 6.251 eV |
| ▸ | S24 | A' | 0.352 | 6.327 eV |
| ▸ | S25 | A" | 0.004 | 6.373 eV |
| ▸ | S26 | A' | 0.013 | 6.411 eV |
| ▸ | S27 | A" | 0.453 | 6.487 eV |
| ▸ | S28 | A' | 0.004 | 6.499 eV |
| ▸ | S29 | A" | 0.508 | 6.591 eV |
| ▸ | S30 | A' | 0.024 | 6.614 eV |
| ▸ | S31 | A' | 0.002 | 6.674 eV |
| ▸ | S32 | A" | 0.516 | 6.731 eV |
| ▸ | S33 | A" | 0.133 | 6.830 eV |
| ▸ | S34 | A' | 0.000 | 6.884 eV |
| ▸ | S35 | A" | 0.316 | 6.905 eV |
| ▸ | S36 | A' | 0.229 | 6.918 eV |
| ▸ | S37 | A" | 0.000 | 6.983 eV |
| ▸ | S38 | A' | 0.260 | 6.995 eV |
| ▸ | S39 | A" | 0.026 | 7.000 eV |
| ▸ | S40 | A" | 0.119 | 7.018 eV |
| ▸ | S41 | A' | 0.002 | 7.080 eV |
| ▸ | S42 | A" | 0.007 | 7.100 eV |
| ▸ | S43 | A' | 0.000 | 7.104 eV |
| ▸ | S44 | A' | 0.074 | 7.166 eV |
| ▸ | S45 | A" | 0.004 | 7.201 eV |
| ▸ | S46 | A' | 0.007 | 7.207 eV |
| ▸ | S47 | A" | 0.019 | 7.213 eV |
| ▸ | S48 | A' | 0.377 | 7.241 eV |
| ▸ | S49 | A" | 0.355 | 7.247 eV |
| ▸ | S50 | A" | 0.047 | 7.287 eV |
| ▸ | S51 | A" | 0.000 | 7.335 eV |
| ▸ | S52 | A' | 0.012 | 7.336 eV |
| ▸ | S53 | A' | 0.330 | 7.368 eV |
| ▸ | S54 | A" | 0.264 | 7.389 eV |
| ▸ | S55 | A" | 0.081 | 7.416 eV |
| ▸ | S56 | A" | 0.052 | 7.442 eV |
| ▸ | S57 | A' | 0.051 | 7.451 eV |
| ▸ | S58 | A" | 0.024 | 7.479 eV |
| ▸ | S59 | A' | 0.000 | 7.538 eV |
| ▸ | S60 | A" | 0.000 | 7.578 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29283.45
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:14:01
Added 2026-09-14 08:38:07
Legacy ID None
System
Full Name Tribenzo[f,ij,no]tetraphene
Short Name CID9798
PubChem CID 9798
Formula C28H16
Mass 352.4 u
Point Group Cs
Orientation yz
Aliases
Benzo[p]naphtho[1,8,7-ghi]chrysene
heptacyclo[14.10.2.0^{2,15}.0^{3,8}.0^{9,14}.0^{20,28}.0^{23,27}]octacosa-1(26),2(15),3,5,7,9,11,13,16,18,20(28),21,23(27),24-tetradecaene
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 |
|---|---|---|---|---|---|---|---|
| 1995 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix