TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.002 | 3.577 eV |
| ▸ | S2 | — | 0.034 | 3.829 eV |
| ▸ | S3 | — | 0.001 | 3.939 eV |
| ▸ | S4 | — | 0.264 | 4.461 eV |
| ▸ | S5 | — | 0.105 | 4.560 eV |
| ▸ | S6 | — | 0.008 | 4.733 eV |
| ▸ | S7 | — | 0.168 | 4.771 eV |
| ▸ | S8 | — | 0.255 | 4.833 eV |
| ▸ | S9 | — | 1.126 | 4.931 eV |
| ▸ | S10 | — | 0.771 | 4.985 eV |
| ▸ | S11 | — | 0.050 | 5.098 eV |
| ▸ | S12 | — | 0.031 | 5.135 eV |
| ▸ | S13 | — | 0.033 | 5.187 eV |
| ▸ | S14 | — | 0.021 | 5.197 eV |
| ▸ | S15 | — | 0.014 | 5.264 eV |
| ▸ | S16 | — | 0.184 | 5.579 eV |
| ▸ | S17 | — | 0.012 | 5.687 eV |
| ▸ | S18 | — | 0.032 | 5.711 eV |
| ▸ | S19 | — | 0.018 | 5.795 eV |
| ▸ | S20 | — | 0.003 | 5.872 eV |
| ▸ | S21 | — | 0.001 | 6.006 eV |
| ▸ | S22 | — | 0.075 | 6.035 eV |
| ▸ | S23 | — | 0.038 | 6.075 eV |
| ▸ | S24 | — | 0.028 | 6.096 eV |
| ▸ | S25 | — | 0.077 | 6.120 eV |
| ▸ | S26 | — | 0.008 | 6.149 eV |
| ▸ | S27 | — | 0.036 | 6.256 eV |
| ▸ | S28 | — | 0.002 | 6.297 eV |
| ▸ | S29 | — | 0.030 | 6.319 eV |
| ▸ | S30 | — | 0.015 | 6.339 eV |
| ▸ | S31 | — | 0.057 | 6.379 eV |
| ▸ | S32 | — | 0.037 | 6.451 eV |
| ▸ | S33 | — | 0.004 | 6.504 eV |
| ▸ | S34 | — | 0.033 | 6.529 eV |
| ▸ | S35 | — | 0.052 | 6.588 eV |
| ▸ | S36 | — | 0.010 | 6.628 eV |
| ▸ | S37 | — | 0.024 | 6.662 eV |
| ▸ | S38 | — | 0.043 | 6.715 eV |
| ▸ | S39 | — | 0.056 | 6.738 eV |
| ▸ | S40 | — | 0.012 | 6.757 eV |
| ▸ | S41 | — | 0.005 | 6.816 eV |
| ▸ | S42 | — | 0.013 | 6.831 eV |
| ▸ | S43 | — | 0.016 | 6.850 eV |
| ▸ | S44 | — | 0.112 | 6.870 eV |
| ▸ | S45 | — | 0.208 | 6.892 eV |
| ▸ | S46 | — | 1.131 | 6.933 eV |
| ▸ | S47 | — | 0.087 | 6.983 eV |
| ▸ | S48 | — | 0.123 | 7.011 eV |
| ▸ | S49 | — | 0.933 | 7.037 eV |
| ▸ | S50 | — | 0.269 | 7.055 eV |
| ▸ | S51 | — | 0.076 | 7.083 eV |
| ▸ | S52 | — | 0.152 | 7.098 eV |
| ▸ | S53 | — | 0.252 | 7.138 eV |
| ▸ | S54 | — | 0.002 | 7.143 eV |
| ▸ | S55 | — | 0.017 | 7.148 eV |
| ▸ | S56 | — | 0.180 | 7.176 eV |
| ▸ | S57 | — | 0.310 | 7.207 eV |
| ▸ | S58 | — | 0.023 | 7.248 eV |
| ▸ | S59 | — | 0.347 | 7.251 eV |
| ▸ | S60 | — | 0.004 | 7.291 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -34442.65
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 08:17:57
Added 2026-09-14 08:47:22
Legacy ID None
System
Full Name Coronen-1-yl(phenyl)methanone
Short Name benzoylcoronen
PubChem CID 90703365
Formula C31H16O
Mass 404.5 u
Point Group C1
Orientation xy
Aliases benzoyl 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 |
|---|---|---|---|---|---|---|---|
| 2014 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix