TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.336 | 3.737 eV |
| ▸ | S2 | A' | 0.064 | 3.840 eV |
| ▸ | S3 | A' | 0.026 | 4.674 eV |
| ▸ | S4 | A' | 0.012 | 4.893 eV |
| ▸ | S5 | A' | 0.602 | 5.023 eV |
| ▸ | S6 | A' | 0.204 | 5.167 eV |
| ▸ | S7 | A' | 0.257 | 5.233 eV |
| ▸ | S8 | A' | 0.143 | 5.369 eV |
| ▸ | S9 | A' | 1.095 | 5.472 eV |
| ▸ | S10 | A' | 0.088 | 5.712 eV |
| ▸ | S11 | A' | 0.072 | 5.970 eV |
| ▸ | S12 | A' | 0.099 | 6.330 eV |
| ▸ | S13 | A' | 0.365 | 6.360 eV |
| ▸ | S14 | A" | 0.000 | 6.380 eV |
| ▸ | S15 | A' | 0.016 | 6.441 eV |
| ▸ | S16 | A" | 0.002 | 6.481 eV |
| ▸ | S17 | A' | 0.020 | 6.532 eV |
| ▸ | S18 | A' | 0.037 | 6.644 eV |
| ▸ | S19 | A" | 0.000 | 6.682 eV |
| ▸ | S20 | A" | 0.000 | 6.747 eV |
| ▸ | S21 | A' | 0.228 | 6.764 eV |
| ▸ | S22 | A' | 0.658 | 6.803 eV |
| ▸ | S23 | A" | 0.001 | 6.870 eV |
| ▸ | S24 | A' | 0.007 | 6.891 eV |
| ▸ | S25 | A' | 0.360 | 7.075 eV |
| ▸ | S26 | A" | 0.000 | 7.138 eV |
| ▸ | S27 | A" | 0.002 | 7.171 eV |
| ▸ | S28 | A" | 0.001 | 7.265 eV |
| ▸ | S29 | A' | 0.014 | 7.273 eV |
| ▸ | S30 | A" | 0.000 | 7.300 eV |
| ▸ | S31 | A' | 0.729 | 7.303 eV |
| ▸ | S32 | A" | 0.000 | 7.442 eV |
| ▸ | S33 | A' | 0.184 | 7.497 eV |
| ▸ | S34 | A" | 0.000 | 7.575 eV |
| ▸ | S35 | A" | 0.000 | 7.585 eV |
| ▸ | S36 | A' | 0.041 | 7.617 eV |
| ▸ | S37 | A" | 0.004 | 7.677 eV |
| ▸ | S38 | A' | 0.171 | 7.688 eV |
| ▸ | S39 | A" | 0.000 | 7.716 eV |
| ▸ | S40 | A" | 0.000 | 7.724 eV |
| ▸ | S41 | A' | 0.104 | 7.799 eV |
| ▸ | S42 | A" | 0.003 | 7.840 eV |
| ▸ | S43 | A' | 0.233 | 7.848 eV |
| ▸ | S44 | A" | 0.000 | 7.848 eV |
| ▸ | S45 | A" | 0.001 | 7.875 eV |
| ▸ | S46 | A" | 0.001 | 7.926 eV |
| ▸ | S47 | A' | 0.295 | 7.928 eV |
| ▸ | S48 | A" | 0.000 | 7.975 eV |
| ▸ | S49 | A' | 0.221 | 8.021 eV |
| ▸ | S50 | A" | 0.000 | 8.078 eV |
| ▸ | S51 | A' | 0.153 | 8.102 eV |
| ▸ | S52 | A" | 0.003 | 8.115 eV |
| ▸ | S53 | A" | 0.000 | 8.151 eV |
| ▸ | S54 | A' | 0.028 | 8.180 eV |
| ▸ | S55 | A" | 0.001 | 8.246 eV |
| ▸ | S56 | A" | 0.001 | 8.294 eV |
| ▸ | S57 | A" | 0.001 | 8.302 eV |
| ▸ | S58 | A" | 0.002 | 8.328 eV |
| ▸ | S59 | A' | 0.203 | 8.353 eV |
| ▸ | S60 | A" | 0.007 | 8.395 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21993.08
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:58:48
Added 2026-09-10 20:07:00
Legacy ID None
System
Full Name 5-Methylbenzo[a]pyrene
Short Name 5-methylbenzo(a)pyrene
PubChem CID 35861
Formula C21H14
Mass 266.3 u
Point Group Cs
Orientation xy
Aliases
5-Methylbenzo[pqr]tetraphene
BENZO(a)PYRENE, 5-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 |
|---|---|---|---|---|---|---|---|
| 1363 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix