TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.000 | 3.601 eV |
| ▸ | S2 | A' | 0.004 | 3.909 eV |
| ▸ | S3 | A' | 0.032 | 4.720 eV |
| ▸ | S4 | A' | 0.011 | 4.731 eV |
| ▸ | S5 | A' | 0.011 | 4.766 eV |
| ▸ | S6 | A' | 1.288 | 4.923 eV |
| ▸ | S7 | A' | 1.208 | 4.932 eV |
| ▸ | S8 | A' | 0.045 | 5.068 eV |
| ▸ | S9 | A' | 0.010 | 5.182 eV |
| ▸ | S10 | A' | 0.003 | 5.195 eV |
| ▸ | S11 | A' | 0.022 | 5.263 eV |
| ▸ | S12 | A' | 0.008 | 5.691 eV |
| ▸ | S13 | A' | 0.002 | 5.739 eV |
| ▸ | S14 | A' | 0.000 | 5.915 eV |
| ▸ | S15 | A' | 0.000 | 6.070 eV |
| ▸ | S16 | A' | 0.002 | 6.087 eV |
| ▸ | S17 | A' | 0.004 | 6.130 eV |
| ▸ | S18 | A' | 0.000 | 6.331 eV |
| ▸ | S19 | A' | 0.002 | 6.351 eV |
| ▸ | S20 | A' | 0.000 | 6.440 eV |
| ▸ | S21 | A' | 0.002 | 6.627 eV |
| ▸ | S22 | A' | 0.000 | 6.653 eV |
| ▸ | S23 | A' | 0.027 | 6.776 eV |
| ▸ | S24 | A" | 0.000 | 6.784 eV |
| ▸ | S25 | A" | 0.000 | 6.785 eV |
| ▸ | S26 | A' | 0.004 | 6.825 eV |
| ▸ | S27 | A" | 0.000 | 6.831 eV |
| ▸ | S28 | A" | 0.000 | 6.847 eV |
| ▸ | S29 | A" | 0.004 | 6.903 eV |
| ▸ | S30 | A' | 0.898 | 6.921 eV |
| ▸ | S31 | A' | 1.007 | 6.982 eV |
| ▸ | S32 | A" | 0.000 | 7.042 eV |
| ▸ | S33 | A' | 0.713 | 7.053 eV |
| ▸ | S34 | A" | 0.000 | 7.075 eV |
| ▸ | S35 | A' | 0.133 | 7.087 eV |
| ▸ | S36 | A' | 0.447 | 7.160 eV |
| ▸ | S37 | A" | 0.000 | 7.178 eV |
| ▸ | S38 | A" | 0.000 | 7.207 eV |
| ▸ | S39 | A' | 0.537 | 7.218 eV |
| ▸ | S40 | A" | 0.000 | 7.327 eV |
| ▸ | S41 | A' | 0.970 | 7.488 eV |
| ▸ | S42 | A" | 0.002 | 7.494 eV |
| ▸ | S43 | A' | 0.788 | 7.511 eV |
| ▸ | S44 | A" | 0.003 | 7.524 eV |
| ▸ | S45 | A" | 0.004 | 7.554 eV |
| ▸ | S46 | A" | 0.000 | 7.589 eV |
| ▸ | S47 | A" | 0.000 | 7.603 eV |
| ▸ | S48 | A" | 0.004 | 7.614 eV |
| ▸ | S49 | A" | 0.000 | 7.642 eV |
| ▸ | S50 | A' | 0.403 | 7.668 eV |
| ▸ | S51 | A" | 0.000 | 7.693 eV |
| ▸ | S52 | A' | 0.419 | 7.711 eV |
| ▸ | S53 | A' | 0.566 | 7.721 eV |
| ▸ | S54 | A' | 0.047 | 7.784 eV |
| ▸ | S55 | A" | 0.000 | 7.795 eV |
| ▸ | S56 | A" | 0.000 | 7.800 eV |
| ▸ | S57 | A" | 0.000 | 7.857 eV |
| ▸ | S58 | A" | 0.001 | 7.868 eV |
| ▸ | S59 | A' | 0.069 | 7.896 eV |
| ▸ | S60 | A" | 0.001 | 7.905 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26141.93
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:55:02
Added 2026-09-10 19:27:41
Legacy ID None
System
Full Name 1-Methylcoronene
Short Name 1-methylcoronene
PubChem CID 628783
Formula C25H14
Mass 314.4 u
Point Group Cs
Orientation xy
Aliases
Coronene, 1-methyl-
Coronene, methyl-
Methylcoronene
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 |
|---|---|---|---|---|---|---|---|
| 1148 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix