TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.005 | 4.034 eV |
| ▸ | S2 | A' | 0.250 | 4.214 eV |
| ▸ | S3 | A' | 0.069 | 4.691 eV |
| ▸ | S4 | A' | 0.028 | 4.875 eV |
| ▸ | S5 | A' | 0.701 | 4.989 eV |
| ▸ | S6 | A' | 0.039 | 5.112 eV |
| ▸ | S7 | A' | 0.365 | 5.466 eV |
| ▸ | S8 | A' | 0.044 | 5.530 eV |
| ▸ | S9 | A' | 0.240 | 5.560 eV |
| ▸ | S10 | A' | 0.043 | 5.764 eV |
| ▸ | S11 | A' | 0.077 | 5.937 eV |
| ▸ | S12 | A' | 0.382 | 5.959 eV |
| ▸ | S13 | A' | 0.343 | 6.394 eV |
| ▸ | S14 | A' | 0.088 | 6.511 eV |
| ▸ | S15 | A' | 0.094 | 6.589 eV |
| ▸ | S16 | A' | 0.116 | 6.715 eV |
| ▸ | S17 | A" | 0.000 | 6.725 eV |
| ▸ | S18 | A" | 0.004 | 6.773 eV |
| ▸ | S19 | A' | 0.599 | 6.788 eV |
| ▸ | S20 | A" | 0.000 | 6.800 eV |
| ▸ | S21 | A' | 0.835 | 6.939 eV |
| ▸ | S22 | A' | 0.004 | 6.997 eV |
| ▸ | S23 | A" | 0.000 | 7.028 eV |
| ▸ | S24 | A' | 0.176 | 7.073 eV |
| ▸ | S25 | A" | 0.000 | 7.087 eV |
| ▸ | S26 | A" | 0.000 | 7.190 eV |
| ▸ | S27 | A' | 0.198 | 7.220 eV |
| ▸ | S28 | A" | 0.001 | 7.243 eV |
| ▸ | S29 | A' | 0.848 | 7.251 eV |
| ▸ | S30 | A' | 0.112 | 7.305 eV |
| ▸ | S31 | A" | 0.002 | 7.364 eV |
| ▸ | S32 | A" | 0.003 | 7.492 eV |
| ▸ | S33 | A" | 0.006 | 7.524 eV |
| ▸ | S34 | A" | 0.000 | 7.548 eV |
| ▸ | S35 | A' | 0.040 | 7.549 eV |
| ▸ | S36 | A' | 0.047 | 7.590 eV |
| ▸ | S37 | A" | 0.000 | 7.607 eV |
| ▸ | S38 | A" | 0.000 | 7.646 eV |
| ▸ | S39 | A" | 0.001 | 7.676 eV |
| ▸ | S40 | A" | 0.003 | 7.713 eV |
| ▸ | S41 | A" | 0.000 | 7.716 eV |
| ▸ | S42 | A' | 0.134 | 7.729 eV |
| ▸ | S43 | A' | 0.126 | 7.830 eV |
| ▸ | S44 | A' | 0.104 | 7.858 eV |
| ▸ | S45 | A" | 0.000 | 7.864 eV |
| ▸ | S46 | A' | 0.014 | 7.915 eV |
| ▸ | S47 | A" | 0.000 | 7.939 eV |
| ▸ | S48 | A" | 0.001 | 7.978 eV |
| ▸ | S49 | A" | 0.001 | 8.013 eV |
| ▸ | S50 | A" | 0.000 | 8.022 eV |
| ▸ | S51 | A' | 0.028 | 8.135 eV |
| ▸ | S52 | A" | 0.001 | 8.142 eV |
| ▸ | S53 | A' | 0.322 | 8.154 eV |
| ▸ | S54 | A' | 0.219 | 8.225 eV |
| ▸ | S55 | A" | 0.002 | 8.273 eV |
| ▸ | S56 | A" | 0.000 | 8.287 eV |
| ▸ | S57 | A' | 0.040 | 8.297 eV |
| ▸ | S58 | A" | 0.000 | 8.322 eV |
| ▸ | S59 | A" | 0.000 | 8.334 eV |
| ▸ | S60 | A" | 0.003 | 8.477 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21993.10
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:00:28
Added 2026-09-10 19:57:53
Legacy ID None
System
Full Name 3-Methylbenzo[e]pyrene
Short Name 3-methylbenzo[e]pyrene
PubChem CID 6451784
Formula C21H14
Mass 266.3 u
Point Group Cs
Orientation xy
Aliases 6-methylbenzo[e]pyrene
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 |
|---|---|---|---|---|---|---|---|
| 1312 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix