TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.389 | 3.760 eV |
| ▸ | S2 | A' | 0.023 | 3.805 eV |
| ▸ | S3 | A' | 0.026 | 4.608 eV |
| ▸ | S4 | A' | 0.152 | 4.960 eV |
| ▸ | S5 | A' | 0.605 | 5.007 eV |
| ▸ | S6 | A' | 0.120 | 5.142 eV |
| ▸ | S7 | A' | 0.124 | 5.323 eV |
| ▸ | S8 | A' | 0.167 | 5.334 eV |
| ▸ | S9 | A' | 1.343 | 5.430 eV |
| ▸ | S10 | A' | 0.227 | 5.696 eV |
| ▸ | S11 | A' | 0.061 | 5.954 eV |
| ▸ | S12 | A' | 0.058 | 6.286 eV |
| ▸ | S13 | A' | 0.262 | 6.359 eV |
| ▸ | S14 | A" | 0.000 | 6.410 eV |
| ▸ | S15 | A' | 0.072 | 6.439 eV |
| ▸ | S16 | A' | 0.050 | 6.570 eV |
| ▸ | S17 | A' | 0.049 | 6.621 eV |
| ▸ | S18 | A" | 0.000 | 6.646 eV |
| ▸ | S19 | A" | 0.000 | 6.739 eV |
| ▸ | S20 | A" | 0.000 | 6.768 eV |
| ▸ | S21 | A' | 0.253 | 6.781 eV |
| ▸ | S22 | A' | 0.685 | 6.789 eV |
| ▸ | S23 | A' | 0.011 | 6.851 eV |
| ▸ | S24 | A" | 0.002 | 6.867 eV |
| ▸ | S25 | A' | 0.361 | 7.088 eV |
| ▸ | S26 | A" | 0.001 | 7.144 eV |
| ▸ | S27 | A" | 0.000 | 7.169 eV |
| ▸ | S28 | A' | 0.023 | 7.223 eV |
| ▸ | S29 | A" | 0.000 | 7.276 eV |
| ▸ | S30 | A" | 0.000 | 7.296 eV |
| ▸ | S31 | A' | 0.284 | 7.361 eV |
| ▸ | S32 | A" | 0.000 | 7.481 eV |
| ▸ | S33 | A' | 0.113 | 7.487 eV |
| ▸ | S34 | A" | 0.000 | 7.535 eV |
| ▸ | S35 | A" | 0.000 | 7.571 eV |
| ▸ | S36 | A' | 0.433 | 7.578 eV |
| ▸ | S37 | A" | 0.000 | 7.621 eV |
| ▸ | S38 | A" | 0.001 | 7.642 eV |
| ▸ | S39 | A' | 0.001 | 7.689 eV |
| ▸ | S40 | A" | 0.000 | 7.696 eV |
| ▸ | S41 | A' | 0.194 | 7.740 eV |
| ▸ | S42 | A" | 0.001 | 7.768 eV |
| ▸ | S43 | A" | 0.002 | 7.823 eV |
| ▸ | S44 | A" | 0.000 | 7.854 eV |
| ▸ | S45 | A" | 0.000 | 7.858 eV |
| ▸ | S46 | A' | 0.442 | 7.888 eV |
| ▸ | S47 | A' | 0.122 | 7.998 eV |
| ▸ | S48 | A" | 0.002 | 8.007 eV |
| ▸ | S49 | A" | 0.000 | 8.018 eV |
| ▸ | S50 | A' | 0.048 | 8.025 eV |
| ▸ | S51 | A' | 0.126 | 8.038 eV |
| ▸ | S52 | A" | 0.001 | 8.068 eV |
| ▸ | S53 | A" | 0.000 | 8.086 eV |
| ▸ | S54 | A' | 0.085 | 8.194 eV |
| ▸ | S55 | A" | 0.004 | 8.257 eV |
| ▸ | S56 | A" | 0.001 | 8.280 eV |
| ▸ | S57 | A" | 0.011 | 8.291 eV |
| ▸ | S58 | A' | 0.288 | 8.325 eV |
| ▸ | S59 | A" | 0.000 | 8.325 eV |
| ▸ | S60 | A' | 0.036 | 8.372 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21993.12
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:36:20
Added 2026-09-10 20:19:41
Legacy ID None
System
Full Name 8-Methylbenzo[a]pyrene
Short Name 8-methylbenzo(a)pyrene
PubChem CID 44367
Formula C21H14
Mass 266.3 u
Point Group Cs
Orientation xy
Aliases
8-Methylbenz[a]pyrene
8-methylbenzo[pqr]tetraphene
BENZO(a)PYRENE, 8-METHYL-
Benzo[a]pyrene, 8-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 |
|---|---|---|---|---|---|---|---|
| 1421 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix