TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.329 | 3.703 eV |
| ▸ | S2 | A' | 0.097 | 3.816 eV |
| ▸ | S3 | A' | 0.002 | 4.655 eV |
| ▸ | S4 | A' | 0.048 | 4.894 eV |
| ▸ | S5 | A' | 0.691 | 5.013 eV |
| ▸ | S6 | A' | 0.108 | 5.176 eV |
| ▸ | S7 | A' | 0.114 | 5.302 eV |
| ▸ | S8 | A' | 0.062 | 5.367 eV |
| ▸ | S9 | A' | 1.596 | 5.518 eV |
| ▸ | S10 | A' | 0.001 | 5.692 eV |
| ▸ | S11 | A' | 0.046 | 5.858 eV |
| ▸ | S12 | A' | 0.040 | 6.321 eV |
| ▸ | S13 | A' | 0.120 | 6.348 eV |
| ▸ | S14 | A' | 0.156 | 6.415 eV |
| ▸ | S15 | A" | 0.000 | 6.466 eV |
| ▸ | S16 | A' | 0.029 | 6.590 eV |
| ▸ | S17 | A" | 0.000 | 6.603 eV |
| ▸ | S18 | A' | 0.052 | 6.619 eV |
| ▸ | S19 | A" | 0.000 | 6.662 eV |
| ▸ | S20 | A" | 0.001 | 6.681 eV |
| ▸ | S21 | A' | 0.160 | 6.725 eV |
| ▸ | S22 | A" | 0.000 | 6.762 eV |
| ▸ | S23 | A' | 0.831 | 6.838 eV |
| ▸ | S24 | A' | 0.022 | 6.932 eV |
| ▸ | S25 | A" | 0.000 | 7.050 eV |
| ▸ | S26 | A" | 0.000 | 7.123 eV |
| ▸ | S27 | A' | 0.366 | 7.129 eV |
| ▸ | S28 | A" | 0.000 | 7.201 eV |
| ▸ | S29 | A' | 0.009 | 7.264 eV |
| ▸ | S30 | A" | 0.000 | 7.298 eV |
| ▸ | S31 | A' | 0.597 | 7.367 eV |
| ▸ | S32 | A" | 0.000 | 7.443 eV |
| ▸ | S33 | A' | 0.072 | 7.500 eV |
| ▸ | S34 | A" | 0.000 | 7.516 eV |
| ▸ | S35 | A" | 0.000 | 7.575 eV |
| ▸ | S36 | A' | 0.078 | 7.582 eV |
| ▸ | S37 | A" | 0.001 | 7.624 eV |
| ▸ | S38 | A' | 0.092 | 7.657 eV |
| ▸ | S39 | A" | 0.000 | 7.669 eV |
| ▸ | S40 | A" | 0.000 | 7.722 eV |
| ▸ | S41 | A' | 0.054 | 7.745 eV |
| ▸ | S42 | A" | 0.000 | 7.791 eV |
| ▸ | S43 | A" | 0.007 | 7.799 eV |
| ▸ | S44 | A' | 0.641 | 7.831 eV |
| ▸ | S45 | A" | 0.000 | 7.869 eV |
| ▸ | S46 | A" | 0.004 | 7.897 eV |
| ▸ | S47 | A' | 0.007 | 7.940 eV |
| ▸ | S48 | A" | 0.000 | 7.982 eV |
| ▸ | S49 | A' | 0.066 | 8.031 eV |
| ▸ | S50 | A" | 0.000 | 8.049 eV |
| ▸ | S51 | A' | 0.423 | 8.075 eV |
| ▸ | S52 | A" | 0.000 | 8.114 eV |
| ▸ | S53 | A' | 0.021 | 8.155 eV |
| ▸ | S54 | A" | 0.011 | 8.159 eV |
| ▸ | S55 | A" | 0.001 | 8.225 eV |
| ▸ | S56 | A' | 0.029 | 8.246 eV |
| ▸ | S57 | A" | 0.003 | 8.268 eV |
| ▸ | S58 | A" | 0.000 | 8.303 eV |
| ▸ | S59 | A" | 0.002 | 8.321 eV |
| ▸ | S60 | A" | 0.000 | 8.325 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21992.82
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:59:05
Added 2026-09-11 07:59:47
Legacy ID None
System
Full Name 11-Methylbenzo[a]pyrene
Short Name 11-methylbenzo[a]pyrene
PubChem CID 28035
Formula C21H14
Mass 266.3 u
Point Group Cs
Orientation xy
Aliases
11-Methylbenzo[pqr]tetraphene
Benzo(a)pyrene, 11-methyl-
Benzo[a]pyrene, 11-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 |
|---|---|---|---|---|---|---|---|
| 1764 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix