TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.178 | 2.961 eV |
| ▸ | S2 | — | 0.000 | 3.736 eV |
| ▸ | S3 | — | 0.000 | 4.217 eV |
| ▸ | S4 | — | 0.000 | 4.597 eV |
| ▸ | S5 | — | 0.000 | 4.948 eV |
| ▸ | S6 | — | 0.000 | 5.101 eV |
| ▸ | S7 | — | 1.286 | 5.145 eV |
| ▸ | S8 | — | 2.387 | 5.209 eV |
| ▸ | S9 | — | 0.000 | 5.371 eV |
| ▸ | S10 | — | 0.000 | 5.374 eV |
| ▸ | S11 | — | 0.000 | 5.419 eV |
| ▸ | S12 | — | 0.000 | 5.505 eV |
| ▸ | S13 | — | 0.037 | 5.525 eV |
| ▸ | S14 | — | 0.000 | 5.924 eV |
| ▸ | S15 | — | 0.017 | 6.114 eV |
| ▸ | S16 | — | 0.000 | 6.120 eV |
| ▸ | S17 | — | 0.139 | 6.210 eV |
| ▸ | S18 | — | 0.000 | 6.354 eV |
| ▸ | S19 | — | 0.065 | 6.512 eV |
| ▸ | S20 | — | 0.000 | 6.518 eV |
| ▸ | S21 | — | 0.000 | 6.564 eV |
| ▸ | S22 | — | 0.000 | 6.644 eV |
| ▸ | S23 | — | 0.000 | 6.664 eV |
| ▸ | S24 | — | 0.349 | 6.781 eV |
| ▸ | S25 | — | 0.000 | 6.805 eV |
| ▸ | S26 | — | 0.000 | 6.809 eV |
| ▸ | S27 | — | 0.000 | 6.830 eV |
| ▸ | S28 | — | 0.001 | 6.835 eV |
| ▸ | S29 | — | 0.041 | 6.870 eV |
| ▸ | S30 | — | 0.000 | 6.879 eV |
| ▸ | S31 | — | 0.000 | 6.889 eV |
| ▸ | S32 | — | 0.000 | 7.089 eV |
| ▸ | S33 | — | 0.000 | 7.097 eV |
| ▸ | S34 | — | 0.000 | 7.203 eV |
| ▸ | S35 | — | 0.001 | 7.211 eV |
| ▸ | S36 | — | 0.000 | 7.225 eV |
| ▸ | S37 | — | 0.000 | 7.294 eV |
| ▸ | S38 | — | 0.000 | 7.306 eV |
| ▸ | S39 | — | 0.117 | 7.361 eV |
| ▸ | S40 | — | 0.000 | 7.382 eV |
| ▸ | S41 | — | 0.000 | 7.400 eV |
| ▸ | S42 | — | 0.001 | 7.403 eV |
| ▸ | S43 | — | 0.029 | 7.479 eV |
| ▸ | S44 | — | 0.071 | 7.479 eV |
| ▸ | S45 | — | 0.006 | 7.481 eV |
| ▸ | S46 | — | 0.000 | 7.496 eV |
| ▸ | S47 | — | 0.000 | 7.552 eV |
| ▸ | S48 | — | 0.051 | 7.557 eV |
| ▸ | S49 | — | 0.000 | 7.599 eV |
| ▸ | S50 | — | 0.000 | 7.621 eV |
| ▸ | S51 | — | 0.003 | 7.698 eV |
| ▸ | S52 | — | 0.000 | 7.707 eV |
| ▸ | S53 | — | 0.000 | 7.788 eV |
| ▸ | S54 | — | 0.000 | 7.892 eV |
| ▸ | S55 | — | 0.000 | 7.920 eV |
| ▸ | S56 | — | 0.018 | 7.922 eV |
| ▸ | S57 | — | 0.000 | 7.980 eV |
| ▸ | S58 | — | 0.010 | 8.075 eV |
| ▸ | S59 | — | 0.008 | 8.128 eV |
| ▸ | S60 | — | 0.000 | 8.161 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -158915.97
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 05:16:02
Added 2026-09-14 06:59:09
Legacy ID None
System
Full Name 5,11-Dibromotetracene
Short Name 5,11-dibromotetracene
PubChem CID 22311633
Formula C18H10Br2
Mass 386.1 u
Point Group C1
Orientation xz
Aliases Naphthacene, 5,11-dibromo-
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 |
|---|---|---|---|---|---|---|---|
| 1793 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix