TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.319 | 3.744 eV |
| ▸ | S2 | A' | 0.099 | 3.827 eV |
| ▸ | S3 | A' | 0.027 | 4.685 eV |
| ▸ | S4 | A' | 0.024 | 4.914 eV |
| ▸ | S5 | A' | 0.513 | 4.974 eV |
| ▸ | S6 | A' | 0.293 | 5.159 eV |
| ▸ | S7 | A' | 0.101 | 5.300 eV |
| ▸ | S8 | A' | 0.253 | 5.346 eV |
| ▸ | S9 | A' | 1.248 | 5.455 eV |
| ▸ | S10 | A' | 0.071 | 5.720 eV |
| ▸ | S11 | A' | 0.033 | 5.985 eV |
| ▸ | S12 | A' | 0.312 | 6.262 eV |
| ▸ | S13 | A' | 0.011 | 6.376 eV |
| ▸ | S14 | A" | 0.000 | 6.410 eV |
| ▸ | S15 | A' | 0.085 | 6.469 eV |
| ▸ | S16 | A' | 0.034 | 6.559 eV |
| ▸ | S17 | A' | 0.063 | 6.575 eV |
| ▸ | S18 | A" | 0.002 | 6.579 eV |
| ▸ | S19 | A" | 0.000 | 6.695 eV |
| ▸ | S20 | A" | 0.001 | 6.748 eV |
| ▸ | S21 | A' | 0.722 | 6.780 eV |
| ▸ | S22 | A' | 0.356 | 6.788 eV |
| ▸ | S23 | A" | 0.000 | 6.803 eV |
| ▸ | S24 | A' | 0.010 | 6.897 eV |
| ▸ | S25 | A' | 0.363 | 7.067 eV |
| ▸ | S26 | A" | 0.002 | 7.111 eV |
| ▸ | S27 | A" | 0.000 | 7.116 eV |
| ▸ | S28 | A' | 0.022 | 7.249 eV |
| ▸ | S29 | A" | 0.001 | 7.260 eV |
| ▸ | S30 | A" | 0.000 | 7.281 eV |
| ▸ | S31 | A' | 0.531 | 7.364 eV |
| ▸ | S32 | A" | 0.000 | 7.445 eV |
| ▸ | S33 | A' | 0.070 | 7.485 eV |
| ▸ | S34 | A" | 0.001 | 7.563 eV |
| ▸ | S35 | A" | 0.000 | 7.592 eV |
| ▸ | S36 | A' | 0.051 | 7.635 eV |
| ▸ | S37 | A' | 0.101 | 7.647 eV |
| ▸ | S38 | A" | 0.005 | 7.662 eV |
| ▸ | S39 | A" | 0.000 | 7.722 eV |
| ▸ | S40 | A" | 0.000 | 7.740 eV |
| ▸ | S41 | A' | 0.063 | 7.799 eV |
| ▸ | S42 | A" | 0.004 | 7.819 eV |
| ▸ | S43 | A" | 0.000 | 7.830 eV |
| ▸ | S44 | A" | 0.000 | 7.855 eV |
| ▸ | S45 | A' | 0.569 | 7.875 eV |
| ▸ | S46 | A" | 0.003 | 7.921 eV |
| ▸ | S47 | A' | 0.016 | 7.981 eV |
| ▸ | S48 | A" | 0.000 | 7.982 eV |
| ▸ | S49 | A' | 0.135 | 8.036 eV |
| ▸ | S50 | A" | 0.000 | 8.104 eV |
| ▸ | S51 | A' | 0.147 | 8.133 eV |
| ▸ | S52 | A" | 0.001 | 8.137 eV |
| ▸ | S53 | A' | 0.036 | 8.177 eV |
| ▸ | S54 | A" | 0.000 | 8.184 eV |
| ▸ | S55 | A" | 0.003 | 8.228 eV |
| ▸ | S56 | A" | 0.003 | 8.255 eV |
| ▸ | S57 | A' | 0.407 | 8.266 eV |
| ▸ | S58 | A" | 0.000 | 8.340 eV |
| ▸ | S59 | A" | 0.000 | 8.350 eV |
| ▸ | S60 | A" | 0.006 | 8.389 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21993.09
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:17:31
Added 2026-09-10 20:04:33
Legacy ID None
System
Full Name 4-Methylbenzo[a]pyrene
Short Name 4-methylbenzo[a]pyrene
PubChem CID 28038
Formula C21H14
Mass 266.3 u
Point Group Cs
Orientation xy
Aliases
4-methyl-benzo[a]pyrene
4-Methylbenzo[a]pyren
4-Methylbenzo[pqr]tetraphene
Benzo(a)pyrene, 4-methyl-
Benzo[a]pyrene, 4-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 |
|---|---|---|---|---|---|---|---|
| 1349 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix