TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.126 | 3.221 eV |
| ▸ | S2 | — | 0.024 | 3.353 eV |
| ▸ | S3 | — | 0.000 | 3.959 eV |
| ▸ | S4 | — | 0.000 | 4.215 eV |
| ▸ | S5 | — | 0.277 | 4.323 eV |
| ▸ | S6 | — | 0.000 | 4.396 eV |
| ▸ | S7 | — | 0.000 | 4.568 eV |
| ▸ | S8 | — | 0.000 | 4.701 eV |
| ▸ | S9 | — | 0.122 | 4.751 eV |
| ▸ | S10 | — | 2.051 | 4.876 eV |
| ▸ | S11 | — | 0.000 | 5.151 eV |
| ▸ | S12 | — | 0.124 | 5.162 eV |
| ▸ | S13 | — | 0.552 | 5.268 eV |
| ▸ | S14 | — | 0.000 | 5.286 eV |
| ▸ | S15 | — | 0.000 | 5.445 eV |
| ▸ | S16 | — | 0.005 | 5.570 eV |
| ▸ | S17 | — | 0.000 | 5.641 eV |
| ▸ | S18 | — | 0.164 | 5.747 eV |
| ▸ | S19 | — | 0.649 | 5.853 eV |
| ▸ | S20 | — | 0.000 | 5.941 eV |
| ▸ | S21 | — | 0.867 | 6.029 eV |
| ▸ | S22 | — | 0.000 | 6.073 eV |
| ▸ | S23 | — | 0.000 | 6.129 eV |
| ▸ | S24 | — | 0.060 | 6.213 eV |
| ▸ | S25 | — | 0.000 | 6.268 eV |
| ▸ | S26 | — | 0.509 | 6.297 eV |
| ▸ | S27 | — | 0.000 | 6.332 eV |
| ▸ | S28 | — | 0.000 | 6.400 eV |
| ▸ | S29 | — | 0.000 | 6.431 eV |
| ▸ | S30 | — | 0.000 | 6.446 eV |
| ▸ | S31 | — | 0.552 | 6.479 eV |
| ▸ | S32 | — | 0.000 | 6.494 eV |
| ▸ | S33 | — | 0.000 | 6.526 eV |
| ▸ | S34 | — | 0.000 | 6.555 eV |
| ▸ | S35 | — | 0.042 | 6.571 eV |
| ▸ | S36 | — | 0.000 | 6.646 eV |
| ▸ | S37 | — | 0.000 | 6.658 eV |
| ▸ | S38 | — | 0.010 | 6.660 eV |
| ▸ | S39 | — | 0.000 | 6.729 eV |
| ▸ | S40 | — | 0.021 | 6.746 eV |
| ▸ | S41 | — | 0.000 | 6.779 eV |
| ▸ | S42 | — | 0.365 | 6.904 eV |
| ▸ | S43 | — | 0.000 | 6.931 eV |
| ▸ | S44 | — | 0.002 | 6.946 eV |
| ▸ | S45 | — | 0.000 | 7.006 eV |
| ▸ | S46 | — | 0.000 | 7.037 eV |
| ▸ | S47 | — | 0.055 | 7.107 eV |
| ▸ | S48 | — | 0.000 | 7.134 eV |
| ▸ | S49 | — | 0.018 | 7.154 eV |
| ▸ | S50 | — | 0.000 | 7.202 eV |
| ▸ | S51 | — | 0.054 | 7.206 eV |
| ▸ | S52 | — | 0.000 | 7.249 eV |
| ▸ | S53 | — | 0.000 | 7.271 eV |
| ▸ | S54 | — | 0.000 | 7.280 eV |
| ▸ | S55 | — | 0.101 | 7.289 eV |
| ▸ | S56 | — | 0.000 | 7.296 eV |
| ▸ | S57 | — | 1.576 | 7.305 eV |
| ▸ | S58 | — | 0.000 | 7.335 eV |
| ▸ | S59 | — | 0.000 | 7.349 eV |
| ▸ | S60 | — | 0.000 | 7.408 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31358.09
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:01:03
Added 2026-09-14 09:12:49
Legacy ID None
System
Full Name Pyranthrene
Short Name pyranthrene
PubChem CID 67447
Formula C30H16
Mass 376.5 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2068 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix