TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A | 0.000 | 3.596 eV |
| ▸ | S2 | B | 0.000 | 3.600 eV |
| ▸ | S3 | B | 0.025 | 3.897 eV |
| ▸ | S4 | A | 0.000 | 3.911 eV |
| ▸ | S5 | B | 1.917 | 4.599 eV |
| ▸ | S6 | A | 0.033 | 4.662 eV |
| ▸ | S7 | B | 0.654 | 4.672 eV |
| ▸ | S8 | A | 0.025 | 4.711 eV |
| ▸ | S9 | B | 0.300 | 4.730 eV |
| ▸ | S10 | A | 0.000 | 4.735 eV |
| ▸ | S11 | B | 0.124 | 4.736 eV |
| ▸ | S12 | A | 0.003 | 4.802 eV |
| ▸ | S13 | B | 0.791 | 4.846 eV |
| ▸ | S14 | A | 0.788 | 4.883 eV |
| ▸ | S15 | B | 0.747 | 4.931 eV |
| ▸ | S16 | A | 0.011 | 4.970 eV |
| ▸ | S17 | B | 0.083 | 4.974 eV |
| ▸ | S18 | B | 0.005 | 4.982 eV |
| ▸ | S19 | A | 0.051 | 4.987 eV |
| ▸ | S20 | B | 0.094 | 5.040 eV |
| ▸ | S21 | A | 0.089 | 5.052 eV |
| ▸ | S22 | A | 0.435 | 5.076 eV |
| ▸ | S23 | B | 0.048 | 5.141 eV |
| ▸ | S24 | A | 0.018 | 5.145 eV |
| ▸ | S25 | A | 0.000 | 5.215 eV |
| ▸ | S26 | B | 0.001 | 5.215 eV |
| ▸ | S27 | A | 0.002 | 5.226 eV |
| ▸ | S28 | B | 0.034 | 5.227 eV |
| ▸ | S29 | B | 0.001 | 5.267 eV |
| ▸ | S30 | A | 0.000 | 5.276 eV |
| ▸ | S31 | B | 0.001 | 5.700 eV |
| ▸ | S32 | A | 0.000 | 5.719 eV |
| ▸ | S33 | B | 0.000 | 5.722 eV |
| ▸ | S34 | A | 0.000 | 5.732 eV |
| ▸ | S35 | A | 0.000 | 5.908 eV |
| ▸ | S36 | B | 0.004 | 5.927 eV |
| ▸ | S37 | A | 0.000 | 6.024 eV |
| ▸ | S38 | B | 0.112 | 6.025 eV |
| ▸ | S39 | A | 0.000 | 6.076 eV |
| ▸ | S40 | A | 0.000 | 6.087 eV |
| ▸ | S41 | B | 0.015 | 6.090 eV |
| ▸ | S42 | B | 0.001 | 6.095 eV |
| ▸ | S43 | A | 0.000 | 6.109 eV |
| ▸ | S44 | B | 0.055 | 6.110 eV |
| ▸ | S45 | B | 0.005 | 6.210 eV |
| ▸ | S46 | A | 0.000 | 6.225 eV |
| ▸ | S47 | A | 0.000 | 6.249 eV |
| ▸ | S48 | B | 0.016 | 6.252 eV |
| ▸ | S49 | B | 0.092 | 6.308 eV |
| ▸ | S50 | A | 0.002 | 6.317 eV |
| ▸ | S51 | B | 0.000 | 6.324 eV |
| ▸ | S52 | A | 0.000 | 6.327 eV |
| ▸ | S53 | A | 0.000 | 6.351 eV |
| ▸ | S54 | B | 0.061 | 6.362 eV |
| ▸ | S55 | B | 0.002 | 6.379 eV |
| ▸ | S56 | A | 0.000 | 6.383 eV |
| ▸ | S57 | B | 0.046 | 6.432 eV |
| ▸ | S58 | A | 0.000 | 6.456 eV |
| ▸ | S59 | B | 0.233 | 6.510 eV |
| ▸ | S60 | A | 0.003 | 6.523 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -50121.48
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 05:37:58
Added 2026-09-15 07:22:52
Legacy ID None
System
Full Name 1-Coronen-1-ylcoronene
Short Name 1,1'-bicoronene
PubChem CID 21082933
Formula C48H22
Mass 598.7 u
Point Group C2
Orientation xy
Aliases Bicoronyl
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 |
|---|---|---|---|---|---|---|---|
| 2096 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix