TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.405 | 3.703 eV |
| ▸ | S2 | A' | 0.082 | 3.799 eV |
| ▸ | S3 | A' | 0.022 | 4.558 eV |
| ▸ | S4 | A' | 0.012 | 4.951 eV |
| ▸ | S5 | A' | 0.564 | 4.972 eV |
| ▸ | S6 | A' | 0.072 | 5.130 eV |
| ▸ | S7 | A' | 0.269 | 5.253 eV |
| ▸ | S8 | A' | 0.204 | 5.355 eV |
| ▸ | S9 | A' | 1.158 | 5.469 eV |
| ▸ | S10 | A' | 0.132 | 5.716 eV |
| ▸ | S11 | A' | 0.045 | 5.950 eV |
| ▸ | S12 | A' | 0.410 | 6.289 eV |
| ▸ | S13 | A' | 0.042 | 6.347 eV |
| ▸ | S14 | A" | 0.000 | 6.382 eV |
| ▸ | S15 | A' | 0.080 | 6.423 eV |
| ▸ | S16 | A' | 0.018 | 6.500 eV |
| ▸ | S17 | A" | 0.004 | 6.577 eV |
| ▸ | S18 | A' | 0.038 | 6.620 eV |
| ▸ | S19 | A" | 0.002 | 6.628 eV |
| ▸ | S20 | A" | 0.000 | 6.711 eV |
| ▸ | S21 | A' | 0.335 | 6.786 eV |
| ▸ | S22 | A' | 0.584 | 6.800 eV |
| ▸ | S23 | A" | 0.000 | 6.866 eV |
| ▸ | S24 | A' | 0.024 | 6.919 eV |
| ▸ | S25 | A" | 0.000 | 7.020 eV |
| ▸ | S26 | A' | 0.340 | 7.076 eV |
| ▸ | S27 | A" | 0.000 | 7.101 eV |
| ▸ | S28 | A" | 0.000 | 7.221 eV |
| ▸ | S29 | A' | 0.016 | 7.236 eV |
| ▸ | S30 | A" | 0.000 | 7.287 eV |
| ▸ | S31 | A' | 0.488 | 7.365 eV |
| ▸ | S32 | A" | 0.000 | 7.403 eV |
| ▸ | S33 | A' | 0.071 | 7.505 eV |
| ▸ | S34 | A" | 0.000 | 7.536 eV |
| ▸ | S35 | A" | 0.000 | 7.565 eV |
| ▸ | S36 | A' | 0.024 | 7.609 eV |
| ▸ | S37 | A" | 0.001 | 7.626 eV |
| ▸ | S38 | A' | 0.303 | 7.665 eV |
| ▸ | S39 | A" | 0.000 | 7.678 eV |
| ▸ | S40 | A" | 0.001 | 7.730 eV |
| ▸ | S41 | A" | 0.000 | 7.761 eV |
| ▸ | S42 | A" | 0.000 | 7.830 eV |
| ▸ | S43 | A' | 0.129 | 7.834 eV |
| ▸ | S44 | A" | 0.000 | 7.838 eV |
| ▸ | S45 | A' | 0.019 | 7.880 eV |
| ▸ | S46 | A" | 0.005 | 7.911 eV |
| ▸ | S47 | A' | 0.760 | 7.940 eV |
| ▸ | S48 | A' | 0.143 | 8.003 eV |
| ▸ | S49 | A" | 0.000 | 8.024 eV |
| ▸ | S50 | A" | 0.000 | 8.061 eV |
| ▸ | S51 | A" | 0.001 | 8.083 eV |
| ▸ | S52 | A' | 0.003 | 8.099 eV |
| ▸ | S53 | A" | 0.000 | 8.139 eV |
| ▸ | S54 | A' | 0.069 | 8.206 eV |
| ▸ | S55 | A" | 0.004 | 8.209 eV |
| ▸ | S56 | A" | 0.006 | 8.239 eV |
| ▸ | S57 | A' | 0.120 | 8.286 eV |
| ▸ | S58 | A" | 0.000 | 8.333 eV |
| ▸ | S59 | A" | 0.005 | 8.362 eV |
| ▸ | S60 | A" | 0.003 | 8.380 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21993.07
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:15:14
Added 2026-09-10 21:27:48
Legacy ID None
System
Full Name 1-Methylbenzo[a]pyrene
Short Name methylbenzo(a)pyrene
PubChem CID 38520
Formula C21H14
Mass 266.3 u
Point Group Cs
Orientation xy
Aliases
1-methylbenzo[pqr]tetraphene
BENZO(a)PYRENE, 1-METHYL-
methylbenzo[a]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 |
|---|---|---|---|---|---|---|---|
| 1698 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix