TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.557 | 3.468 eV |
| ▸ | S2 | — | 0.004 | 4.138 eV |
| ▸ | S3 | — | 0.003 | 4.358 eV |
| ▸ | S4 | — | 0.001 | 4.526 eV |
| ▸ | S5 | — | 0.004 | 4.899 eV |
| ▸ | S6 | — | 0.000 | 5.023 eV |
| ▸ | S7 | — | 0.001 | 5.138 eV |
| ▸ | S8 | — | 0.042 | 5.289 eV |
| ▸ | S9 | — | 0.833 | 5.705 eV |
| ▸ | S10 | — | 0.001 | 5.921 eV |
| ▸ | S11 | — | 0.004 | 6.128 eV |
| ▸ | S12 | — | 0.124 | 6.249 eV |
| ▸ | S13 | — | 0.110 | 6.311 eV |
| ▸ | S14 | — | 0.017 | 6.415 eV |
| ▸ | S15 | — | 0.001 | 6.435 eV |
| ▸ | S16 | — | 0.012 | 6.472 eV |
| ▸ | S17 | — | 0.002 | 6.495 eV |
| ▸ | S18 | — | 0.000 | 6.598 eV |
| ▸ | S19 | — | 0.019 | 6.647 eV |
| ▸ | S20 | — | 0.020 | 6.675 eV |
| ▸ | S21 | — | 0.879 | 6.720 eV |
| ▸ | S22 | — | 0.014 | 6.803 eV |
| ▸ | S23 | — | 0.076 | 6.850 eV |
| ▸ | S24 | — | 0.037 | 6.903 eV |
| ▸ | S25 | — | 0.060 | 6.929 eV |
| ▸ | S26 | — | 0.060 | 7.027 eV |
| ▸ | S27 | — | 0.005 | 7.047 eV |
| ▸ | S28 | — | 0.439 | 7.078 eV |
| ▸ | S29 | — | 0.142 | 7.090 eV |
| ▸ | S30 | — | 0.084 | 7.153 eV |
| ▸ | S31 | — | 0.047 | 7.179 eV |
| ▸ | S32 | — | 0.024 | 7.203 eV |
| ▸ | S33 | — | 0.616 | 7.277 eV |
| ▸ | S34 | — | 1.801 | 7.287 eV |
| ▸ | S35 | — | 0.286 | 7.346 eV |
| ▸ | S36 | — | 0.050 | 7.377 eV |
| ▸ | S37 | — | 0.012 | 7.449 eV |
| ▸ | S38 | — | 0.021 | 7.498 eV |
| ▸ | S39 | — | 0.009 | 7.544 eV |
| ▸ | S40 | — | 0.010 | 7.631 eV |
| ▸ | S41 | — | 0.050 | 7.637 eV |
| ▸ | S42 | — | 0.131 | 7.740 eV |
| ▸ | S43 | — | 0.105 | 7.760 eV |
| ▸ | S44 | — | 0.027 | 7.774 eV |
| ▸ | S45 | — | 0.000 | 7.821 eV |
| ▸ | S46 | — | 0.025 | 7.862 eV |
| ▸ | S47 | — | 0.045 | 7.913 eV |
| ▸ | S48 | — | 0.010 | 7.930 eV |
| ▸ | S49 | — | 0.014 | 7.945 eV |
| ▸ | S50 | — | 0.011 | 8.003 eV |
| ▸ | S51 | — | 0.005 | 8.010 eV |
| ▸ | S52 | — | 0.067 | 8.016 eV |
| ▸ | S53 | — | 0.009 | 8.069 eV |
| ▸ | S54 | — | 0.001 | 8.164 eV |
| ▸ | S55 | — | 0.002 | 8.243 eV |
| ▸ | S56 | — | 0.012 | 8.269 eV |
| ▸ | S57 | — | 0.001 | 8.286 eV |
| ▸ | S58 | — | 0.003 | 8.332 eV |
| ▸ | S59 | — | 0.004 | 8.386 eV |
| ▸ | S60 | — | 0.010 | 8.403 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21992.60
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:00:58
Added 2026-09-10 19:28:25
Legacy ID None
System
Full Name 1-Methylperylene
Short Name 1-methylperylene
PubChem CID 25191
Formula C21H14
Mass 266.3 u
Point Group C1
Orientation xy
Aliases
methyl perylene
METHYLPERYLENE
Perylene, 1-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 |
|---|---|---|---|---|---|---|---|
| 1151 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix