TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.634 | 3.361 eV |
| ▸ | S2 | A' | 0.000 | 4.022 eV |
| ▸ | S3 | A' | 0.003 | 4.412 eV |
| ▸ | S4 | A' | 0.002 | 4.513 eV |
| ▸ | S5 | A' | 0.003 | 4.820 eV |
| ▸ | S6 | A' | 0.001 | 5.039 eV |
| ▸ | S7 | A' | 0.001 | 5.109 eV |
| ▸ | S8 | A' | 0.000 | 5.212 eV |
| ▸ | S9 | A' | 0.767 | 5.807 eV |
| ▸ | S10 | A' | 0.012 | 5.883 eV |
| ▸ | S11 | A' | 0.159 | 6.267 eV |
| ▸ | S12 | A' | 0.083 | 6.274 eV |
| ▸ | S13 | A" | 0.000 | 6.275 eV |
| ▸ | S14 | A" | 0.000 | 6.321 eV |
| ▸ | S15 | A" | 0.001 | 6.414 eV |
| ▸ | S16 | A' | 0.126 | 6.451 eV |
| ▸ | S17 | A' | 0.067 | 6.518 eV |
| ▸ | S18 | A" | 0.003 | 6.561 eV |
| ▸ | S19 | A" | 0.000 | 6.683 eV |
| ▸ | S20 | A' | 0.012 | 6.700 eV |
| ▸ | S21 | A' | 0.911 | 6.742 eV |
| ▸ | S22 | A' | 0.009 | 6.823 eV |
| ▸ | S23 | A' | 0.018 | 6.892 eV |
| ▸ | S24 | A' | 0.213 | 6.916 eV |
| ▸ | S25 | A" | 0.001 | 6.972 eV |
| ▸ | S26 | A' | 0.460 | 7.071 eV |
| ▸ | S27 | A' | 0.271 | 7.105 eV |
| ▸ | S28 | A" | 0.000 | 7.118 eV |
| ▸ | S29 | A" | 0.003 | 7.180 eV |
| ▸ | S30 | A' | 0.000 | 7.186 eV |
| ▸ | S31 | A' | 0.186 | 7.241 eV |
| ▸ | S32 | A' | 0.116 | 7.279 eV |
| ▸ | S33 | A" | 0.000 | 7.307 eV |
| ▸ | S34 | A' | 0.745 | 7.358 eV |
| ▸ | S35 | A' | 1.052 | 7.369 eV |
| ▸ | S36 | A" | 0.000 | 7.419 eV |
| ▸ | S37 | A' | 0.108 | 7.443 eV |
| ▸ | S38 | A' | 0.430 | 7.473 eV |
| ▸ | S39 | A" | 0.001 | 7.514 eV |
| ▸ | S40 | A" | 0.000 | 7.616 eV |
| ▸ | S41 | A" | 0.000 | 7.634 eV |
| ▸ | S42 | A" | 0.004 | 7.669 eV |
| ▸ | S43 | A" | 0.000 | 7.685 eV |
| ▸ | S44 | A' | 0.689 | 7.691 eV |
| ▸ | S45 | A" | 0.000 | 7.818 eV |
| ▸ | S46 | A" | 0.000 | 7.907 eV |
| ▸ | S47 | A" | 0.000 | 7.934 eV |
| ▸ | S48 | A" | 0.000 | 7.973 eV |
| ▸ | S49 | A" | 0.007 | 8.004 eV |
| ▸ | S50 | A" | 0.000 | 8.008 eV |
| ▸ | S51 | A' | 0.000 | 8.020 eV |
| ▸ | S52 | A" | 0.003 | 8.048 eV |
| ▸ | S53 | A" | 0.001 | 8.133 eV |
| ▸ | S54 | A" | 0.000 | 8.292 eV |
| ▸ | S55 | A' | 0.026 | 8.311 eV |
| ▸ | S56 | A" | 0.000 | 8.336 eV |
| ▸ | S57 | A" | 0.002 | 8.374 eV |
| ▸ | S58 | A" | 0.002 | 8.408 eV |
| ▸ | S59 | A" | 0.000 | 8.417 eV |
| ▸ | S60 | A" | 0.000 | 8.458 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21992.79
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:50:57
Added 2026-09-10 19:58:21
Legacy ID None
System
Full Name 3-Methylperylene
Short Name 3-methylperylene
PubChem CID 32415
Formula C21H14
Mass 266.3 u
Point Group Cs
Orientation xy
Aliases
3-Methylperylen
Perylene, 3-methyl-
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 |
|---|---|---|---|---|---|---|---|
| 1315 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix