TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.001 | 3.438 eV |
| ▸ | S2 | A | 0.003 | 3.724 eV |
| ▸ | S3 | A | 0.554 | 4.485 eV |
| ▸ | S4 | B | 0.177 | 4.533 eV |
| ▸ | S5 | B | 0.807 | 4.571 eV |
| ▸ | S6 | A | 0.696 | 4.647 eV |
| ▸ | S7 | B | 0.040 | 4.648 eV |
| ▸ | S8 | B | 0.020 | 4.850 eV |
| ▸ | S9 | A | 0.003 | 4.886 eV |
| ▸ | S10 | B | 0.106 | 4.895 eV |
| ▸ | S11 | A | 0.161 | 4.930 eV |
| ▸ | S12 | B | 0.033 | 5.038 eV |
| ▸ | S13 | A | 0.030 | 5.054 eV |
| ▸ | S14 | B | 0.010 | 5.161 eV |
| ▸ | S15 | A | 0.005 | 5.278 eV |
| ▸ | S16 | A | 0.003 | 5.324 eV |
| ▸ | S17 | B | 0.021 | 5.415 eV |
| ▸ | S18 | A | 0.033 | 5.420 eV |
| ▸ | S19 | B | 0.066 | 5.470 eV |
| ▸ | S20 | A | 0.000 | 5.506 eV |
| ▸ | S21 | A | 0.037 | 5.642 eV |
| ▸ | S22 | B | 0.010 | 5.697 eV |
| ▸ | S23 | B | 0.007 | 5.785 eV |
| ▸ | S24 | A | 0.103 | 5.815 eV |
| ▸ | S25 | A | 0.000 | 5.898 eV |
| ▸ | S26 | B | 0.009 | 5.902 eV |
| ▸ | S27 | A | 0.070 | 5.952 eV |
| ▸ | S28 | B | 0.007 | 5.998 eV |
| ▸ | S29 | B | 0.011 | 6.034 eV |
| ▸ | S30 | A | 0.073 | 6.124 eV |
| ▸ | S31 | B | 0.023 | 6.145 eV |
| ▸ | S32 | B | 0.023 | 6.180 eV |
| ▸ | S33 | A | 0.025 | 6.186 eV |
| ▸ | S34 | A | 0.045 | 6.319 eV |
| ▸ | S35 | B | 0.015 | 6.359 eV |
| ▸ | S36 | A | 0.001 | 6.400 eV |
| ▸ | S37 | B | 0.000 | 6.427 eV |
| ▸ | S38 | A | 0.187 | 6.438 eV |
| ▸ | S39 | B | 0.014 | 6.449 eV |
| ▸ | S40 | A | 0.015 | 6.490 eV |
| ▸ | S41 | B | 0.013 | 6.521 eV |
| ▸ | S42 | A | 0.097 | 6.526 eV |
| ▸ | S43 | B | 0.046 | 6.597 eV |
| ▸ | S44 | A | 0.002 | 6.605 eV |
| ▸ | S45 | A | 0.606 | 6.658 eV |
| ▸ | S46 | A | 0.077 | 6.699 eV |
| ▸ | S47 | B | 0.213 | 6.723 eV |
| ▸ | S48 | A | 0.048 | 6.776 eV |
| ▸ | S49 | B | 0.318 | 6.787 eV |
| ▸ | S50 | B | 0.186 | 6.803 eV |
| ▸ | S51 | A | 0.027 | 6.815 eV |
| ▸ | S52 | A | 0.009 | 6.845 eV |
| ▸ | S53 | B | 0.113 | 6.863 eV |
| ▸ | S54 | B | 0.066 | 6.880 eV |
| ▸ | S55 | A | 0.031 | 6.892 eV |
| ▸ | S56 | B | 0.007 | 6.894 eV |
| ▸ | S57 | B | 0.596 | 6.930 eV |
| ▸ | S58 | A | 0.005 | 6.977 eV |
| ▸ | S59 | A | 0.283 | 6.990 eV |
| ▸ | S60 | B | 0.321 | 7.024 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -305205.73
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 04:57:37
Added 2026-09-15 11:42:56
Legacy ID None
System
Full Name 1,2,3,4-Tetrabromocoronene
Short Name tetrabromcoronen
PubChem CID 129648349
Formula C24H8Br4
Mass 615.9 u
Point Group C2
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 2376 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix