TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.072 | 3.336 eV |
| ▸ | S2 | A' | 0.002 | 3.507 eV |
| ▸ | S3 | A' | 1.010 | 4.177 eV |
| ▸ | S4 | A' | 1.132 | 4.237 eV |
| ▸ | S5 | A' | 0.179 | 4.258 eV |
| ▸ | S6 | A' | 0.291 | 4.718 eV |
| ▸ | S7 | A' | 0.009 | 4.832 eV |
| ▸ | S8 | A' | 0.038 | 5.057 eV |
| ▸ | S9 | A' | 1.599 | 5.380 eV |
| ▸ | S10 | A' | 0.574 | 5.399 eV |
| ▸ | S11 | A' | 0.288 | 5.478 eV |
| ▸ | S12 | A' | 0.013 | 5.615 eV |
| ▸ | S13 | A' | 0.038 | 5.636 eV |
| ▸ | S14 | A' | 0.082 | 5.705 eV |
| ▸ | S15 | A' | 0.014 | 5.754 eV |
| ▸ | S16 | A' | 0.033 | 6.009 eV |
| ▸ | S17 | A' | 0.698 | 6.129 eV |
| ▸ | S18 | A' | 0.090 | 6.147 eV |
| ▸ | S19 | A" | 0.000 | 6.337 eV |
| ▸ | S20 | A" | 0.000 | 6.390 eV |
| ▸ | S21 | A' | 0.029 | 6.414 eV |
| ▸ | S22 | A' | 0.013 | 6.429 eV |
| ▸ | S23 | A' | 0.266 | 6.516 eV |
| ▸ | S24 | A' | 0.006 | 6.538 eV |
| ▸ | S25 | A' | 0.332 | 6.583 eV |
| ▸ | S26 | A" | 0.000 | 6.622 eV |
| ▸ | S27 | A" | 0.000 | 6.633 eV |
| ▸ | S28 | A' | 0.008 | 6.641 eV |
| ▸ | S29 | A' | 0.013 | 6.732 eV |
| ▸ | S30 | A" | 0.000 | 6.743 eV |
| ▸ | S31 | A" | 0.000 | 6.771 eV |
| ▸ | S32 | A' | 0.054 | 6.777 eV |
| ▸ | S33 | A" | 0.000 | 6.804 eV |
| ▸ | S34 | A" | 0.000 | 6.890 eV |
| ▸ | S35 | A' | 0.007 | 6.945 eV |
| ▸ | S36 | A" | 0.000 | 6.965 eV |
| ▸ | S37 | A' | 0.006 | 6.993 eV |
| ▸ | S38 | A" | 0.000 | 7.020 eV |
| ▸ | S39 | A' | 0.002 | 7.033 eV |
| ▸ | S40 | A" | 0.000 | 7.067 eV |
| ▸ | S41 | A' | 0.118 | 7.088 eV |
| ▸ | S42 | A' | 0.008 | 7.214 eV |
| ▸ | S43 | A" | 0.000 | 7.252 eV |
| ▸ | S44 | A' | 0.038 | 7.289 eV |
| ▸ | S45 | A" | 0.000 | 7.320 eV |
| ▸ | S46 | A' | 0.000 | 7.353 eV |
| ▸ | S47 | A' | 0.006 | 7.418 eV |
| ▸ | S48 | A" | 0.001 | 7.426 eV |
| ▸ | S49 | A" | 0.000 | 7.442 eV |
| ▸ | S50 | A" | 0.000 | 7.494 eV |
| ▸ | S51 | A' | 0.168 | 7.534 eV |
| ▸ | S52 | A' | 0.012 | 7.561 eV |
| ▸ | S53 | A" | 0.000 | 7.567 eV |
| ▸ | S54 | A' | 0.132 | 7.592 eV |
| ▸ | S55 | A" | 0.001 | 7.605 eV |
| ▸ | S56 | A' | 0.014 | 7.635 eV |
| ▸ | S57 | A" | 0.001 | 7.639 eV |
| ▸ | S58 | A' | 0.027 | 7.675 eV |
| ▸ | S59 | A" | 0.000 | 7.697 eV |
| ▸ | S60 | A" | 0.000 | 7.704 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27209.68
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:51:48
Added 2026-09-10 21:25:06
Legacy ID None
System
Full Name Hexaphene
Short Name hexaphene
PubChem CID 123042
Formula C26H16
Mass 328.4 u
Point Group Cs
Orientation xy
Aliases Naphtho[2,3-a]naphthacene
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 |
|---|---|---|---|---|---|---|---|
| 1688 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix