TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.354 | 3.707 eV |
| ▸ | S2 | A' | 0.063 | 3.816 eV |
| ▸ | S3 | A' | 0.034 | 4.662 eV |
| ▸ | S4 | A' | 0.003 | 4.917 eV |
| ▸ | S5 | A' | 0.538 | 4.991 eV |
| ▸ | S6 | A' | 0.338 | 5.157 eV |
| ▸ | S7 | A' | 0.154 | 5.289 eV |
| ▸ | S8 | A' | 0.224 | 5.331 eV |
| ▸ | S9 | A' | 1.095 | 5.476 eV |
| ▸ | S10 | A' | 0.108 | 5.706 eV |
| ▸ | S11 | A' | 0.030 | 5.950 eV |
| ▸ | S12 | A' | 0.121 | 6.279 eV |
| ▸ | S13 | A' | 0.246 | 6.309 eV |
| ▸ | S14 | A" | 0.000 | 6.395 eV |
| ▸ | S15 | A' | 0.016 | 6.476 eV |
| ▸ | S16 | A' | 0.034 | 6.569 eV |
| ▸ | S17 | A" | 0.001 | 6.577 eV |
| ▸ | S18 | A' | 0.066 | 6.649 eV |
| ▸ | S19 | A" | 0.000 | 6.659 eV |
| ▸ | S20 | A" | 0.000 | 6.684 eV |
| ▸ | S21 | A' | 0.272 | 6.751 eV |
| ▸ | S22 | A' | 0.735 | 6.807 eV |
| ▸ | S23 | A" | 0.003 | 6.851 eV |
| ▸ | S24 | A' | 0.038 | 6.876 eV |
| ▸ | S25 | A' | 0.302 | 7.087 eV |
| ▸ | S26 | A" | 0.003 | 7.088 eV |
| ▸ | S27 | A" | 0.000 | 7.120 eV |
| ▸ | S28 | A' | 0.001 | 7.252 eV |
| ▸ | S29 | A" | 0.000 | 7.259 eV |
| ▸ | S30 | A" | 0.000 | 7.288 eV |
| ▸ | S31 | A' | 0.462 | 7.394 eV |
| ▸ | S32 | A" | 0.000 | 7.421 eV |
| ▸ | S33 | A' | 0.033 | 7.473 eV |
| ▸ | S34 | A" | 0.002 | 7.547 eV |
| ▸ | S35 | A" | 0.000 | 7.571 eV |
| ▸ | S36 | A" | 0.001 | 7.595 eV |
| ▸ | S37 | A' | 0.019 | 7.604 eV |
| ▸ | S38 | A' | 0.224 | 7.642 eV |
| ▸ | S39 | A" | 0.000 | 7.719 eV |
| ▸ | S40 | A" | 0.000 | 7.770 eV |
| ▸ | S41 | A" | 0.004 | 7.806 eV |
| ▸ | S42 | A' | 0.305 | 7.810 eV |
| ▸ | S43 | A' | 0.831 | 7.822 eV |
| ▸ | S44 | A" | 0.001 | 7.829 eV |
| ▸ | S45 | A" | 0.001 | 7.851 eV |
| ▸ | S46 | A" | 0.002 | 7.914 eV |
| ▸ | S47 | A' | 0.018 | 7.969 eV |
| ▸ | S48 | A" | 0.000 | 8.013 eV |
| ▸ | S49 | A" | 0.000 | 8.073 eV |
| ▸ | S50 | A' | 0.204 | 8.089 eV |
| ▸ | S51 | A" | 0.003 | 8.112 eV |
| ▸ | S52 | A' | 0.004 | 8.116 eV |
| ▸ | S53 | A' | 0.040 | 8.155 eV |
| ▸ | S54 | A" | 0.001 | 8.209 eV |
| ▸ | S55 | A" | 0.003 | 8.211 eV |
| ▸ | S56 | A" | 0.000 | 8.239 eV |
| ▸ | S57 | A' | 0.111 | 8.298 eV |
| ▸ | S58 | A" | 0.003 | 8.334 eV |
| ▸ | S59 | A" | 0.001 | 8.343 eV |
| ▸ | S60 | A' | 0.119 | 8.360 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21993.11
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:52:30
Added 2026-09-10 19:31:59
Legacy ID None
System
Full Name 12-Methylbenzo[a]pyrene
Short Name 12-methylbenzo[a]pyrene
PubChem CID 20611
Formula C21H14
Mass 266.3 u
Point Group Cs
Orientation xy
Aliases
12-methylbenzo[pqr]tetraphene
BENZO(a)PYRENE, 12-METHYL-
Benzo[a]pyrene, 12-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 |
|---|---|---|---|---|---|---|---|
| 1169 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix