TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.814 | 3.266 eV |
| ▸ | S2 | — | 0.046 | 3.464 eV |
| ▸ | S3 | — | 0.010 | 3.490 eV |
| ▸ | S4 | — | 0.158 | 3.536 eV |
| ▸ | S5 | — | 0.001 | 3.590 eV |
| ▸ | S6 | — | 0.023 | 4.082 eV |
| ▸ | S7 | — | 0.020 | 4.255 eV |
| ▸ | S8 | — | 0.064 | 4.298 eV |
| ▸ | S9 | — | 0.034 | 4.387 eV |
| ▸ | S10 | — | 0.032 | 4.585 eV |
| ▸ | S11 | — | 0.049 | 4.596 eV |
| ▸ | S12 | — | 0.330 | 4.744 eV |
| ▸ | S13 | — | 0.173 | 4.801 eV |
| ▸ | S14 | — | 0.075 | 4.865 eV |
| ▸ | S15 | — | 0.011 | 4.919 eV |
| ▸ | S16 | — | 0.453 | 4.975 eV |
| ▸ | S17 | — | 0.003 | 5.077 eV |
| ▸ | S18 | — | 0.068 | 5.157 eV |
| ▸ | S19 | — | 0.014 | 5.163 eV |
| ▸ | S20 | — | 0.056 | 5.191 eV |
| ▸ | S21 | — | 0.099 | 5.215 eV |
| ▸ | S22 | — | 0.148 | 5.321 eV |
| ▸ | S23 | — | 0.198 | 5.361 eV |
| ▸ | S24 | — | 0.041 | 5.403 eV |
| ▸ | S25 | — | 0.063 | 5.442 eV |
| ▸ | S26 | — | 0.048 | 5.452 eV |
| ▸ | S27 | — | 0.022 | 5.476 eV |
| ▸ | S28 | — | 0.189 | 5.500 eV |
| ▸ | S29 | — | 0.367 | 5.551 eV |
| ▸ | S30 | — | 0.094 | 5.583 eV |
| ▸ | S31 | — | 0.246 | 5.629 eV |
| ▸ | S32 | — | 0.055 | 5.658 eV |
| ▸ | S33 | — | 0.058 | 5.672 eV |
| ▸ | S34 | — | 0.086 | 5.759 eV |
| ▸ | S35 | — | 0.159 | 5.782 eV |
| ▸ | S36 | — | 0.033 | 5.816 eV |
| ▸ | S37 | — | 0.014 | 5.861 eV |
| ▸ | S38 | — | 0.024 | 5.914 eV |
| ▸ | S39 | — | 0.002 | 5.947 eV |
| ▸ | S40 | — | 0.032 | 5.968 eV |
| ▸ | S41 | — | 0.026 | 5.995 eV |
| ▸ | S42 | — | 0.036 | 6.009 eV |
| ▸ | S43 | — | 0.008 | 6.047 eV |
| ▸ | S44 | — | 0.002 | 6.085 eV |
| ▸ | S45 | — | 0.143 | 6.112 eV |
| ▸ | S46 | — | 0.049 | 6.170 eV |
| ▸ | S47 | — | 0.307 | 6.183 eV |
| ▸ | S48 | — | 0.033 | 6.206 eV |
| ▸ | S49 | — | 0.003 | 6.230 eV |
| ▸ | S50 | — | 0.295 | 6.234 eV |
| ▸ | S51 | — | 0.014 | 6.261 eV |
| ▸ | S52 | — | 0.004 | 6.274 eV |
| ▸ | S53 | — | 0.054 | 6.291 eV |
| ▸ | S54 | — | 0.042 | 6.321 eV |
| ▸ | S55 | — | 0.039 | 6.345 eV |
| ▸ | S56 | — | 0.015 | 6.373 eV |
| ▸ | S57 | — | 0.043 | 6.408 eV |
| ▸ | S58 | — | 0.030 | 6.421 eV |
| ▸ | S59 | — | 0.024 | 6.441 eV |
| ▸ | S60 | — | 0.002 | 6.449 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -315553.44
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 14:49:13
Added 2026-09-15 07:27:35
Legacy ID None
System
Full Name 2,3,4,5-Tetrabromopyranthrene-8,16-dione
Short Name 2,3,4,5-tetrabromopyranthrene-8,16-dione
PubChem CID 112784
Formula C30H10Br4O2
Mass 722.0 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 |
|---|---|---|---|---|---|---|---|
| 2101 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix