TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.000 | 3.599 eV |
| ▸ | S2 | — | 0.003 | 3.907 eV |
| ▸ | S3 | — | 0.023 | 4.714 eV |
| ▸ | S4 | — | 0.001 | 4.730 eV |
| ▸ | S5 | — | 0.009 | 4.752 eV |
| ▸ | S6 | — | 1.367 | 4.916 eV |
| ▸ | S7 | — | 1.191 | 4.927 eV |
| ▸ | S8 | — | 0.035 | 5.059 eV |
| ▸ | S9 | — | 0.010 | 5.181 eV |
| ▸ | S10 | — | 0.003 | 5.193 eV |
| ▸ | S11 | — | 0.019 | 5.262 eV |
| ▸ | S12 | — | 0.009 | 5.688 eV |
| ▸ | S13 | — | 0.001 | 5.730 eV |
| ▸ | S14 | — | 0.000 | 5.913 eV |
| ▸ | S15 | — | 0.000 | 6.072 eV |
| ▸ | S16 | — | 0.001 | 6.082 eV |
| ▸ | S17 | — | 0.004 | 6.124 eV |
| ▸ | S18 | — | 0.001 | 6.327 eV |
| ▸ | S19 | — | 0.002 | 6.348 eV |
| ▸ | S20 | — | 0.001 | 6.432 eV |
| ▸ | S21 | — | 0.001 | 6.623 eV |
| ▸ | S22 | — | 0.010 | 6.640 eV |
| ▸ | S23 | — | 0.114 | 6.725 eV |
| ▸ | S24 | — | 0.000 | 6.768 eV |
| ▸ | S25 | — | 0.002 | 6.775 eV |
| ▸ | S26 | — | 0.004 | 6.793 eV |
| ▸ | S27 | — | 0.001 | 6.815 eV |
| ▸ | S28 | — | 0.000 | 6.829 eV |
| ▸ | S29 | — | 0.283 | 6.873 eV |
| ▸ | S30 | — | 0.676 | 6.916 eV |
| ▸ | S31 | — | 0.851 | 6.988 eV |
| ▸ | S32 | — | 0.054 | 7.012 eV |
| ▸ | S33 | — | 0.638 | 7.050 eV |
| ▸ | S34 | — | 0.083 | 7.073 eV |
| ▸ | S35 | — | 0.116 | 7.080 eV |
| ▸ | S36 | — | 0.481 | 7.158 eV |
| ▸ | S37 | — | 0.010 | 7.169 eV |
| ▸ | S38 | — | 0.088 | 7.204 eV |
| ▸ | S39 | — | 0.493 | 7.209 eV |
| ▸ | S40 | — | 0.011 | 7.303 eV |
| ▸ | S41 | — | 0.824 | 7.465 eV |
| ▸ | S42 | — | 0.534 | 7.498 eV |
| ▸ | S43 | — | 0.090 | 7.503 eV |
| ▸ | S44 | — | 0.147 | 7.514 eV |
| ▸ | S45 | — | 0.010 | 7.540 eV |
| ▸ | S46 | — | 0.025 | 7.550 eV |
| ▸ | S47 | — | 0.007 | 7.568 eV |
| ▸ | S48 | — | 0.013 | 7.588 eV |
| ▸ | S49 | — | 0.003 | 7.621 eV |
| ▸ | S50 | — | 0.045 | 7.646 eV |
| ▸ | S51 | — | 0.310 | 7.666 eV |
| ▸ | S52 | — | 0.573 | 7.690 eV |
| ▸ | S53 | — | 0.451 | 7.704 eV |
| ▸ | S54 | — | 0.047 | 7.747 eV |
| ▸ | S55 | — | 0.000 | 7.757 eV |
| ▸ | S56 | — | 0.002 | 7.764 eV |
| ▸ | S57 | — | 0.002 | 7.817 eV |
| ▸ | S58 | — | 0.001 | 7.830 eV |
| ▸ | S59 | — | 0.001 | 7.862 eV |
| ▸ | S60 | — | 0.003 | 7.872 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27211.40
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:54:46
Added 2026-09-10 19:24:05
Legacy ID None
System
Full Name 1-Ethylcoronene
Short Name 1-ethylcoronene
PubChem CID 91201507
Formula C26H16
Mass 328.4 u
Point Group C1
Orientation xy
Aliases Ethyl coronene
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 |
|---|---|---|---|---|---|---|---|
| 1130 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix