TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.429 | 3.640 eV |
| ▸ | S2 | — | 0.084 | 3.779 eV |
| ▸ | S3 | — | 0.027 | 4.507 eV |
| ▸ | S4 | — | 0.545 | 4.898 eV |
| ▸ | S5 | — | 0.021 | 4.942 eV |
| ▸ | S6 | — | 0.212 | 5.102 eV |
| ▸ | S7 | — | 0.211 | 5.225 eV |
| ▸ | S8 | — | 0.246 | 5.338 eV |
| ▸ | S9 | — | 0.994 | 5.448 eV |
| ▸ | S10 | — | 0.117 | 5.697 eV |
| ▸ | S11 | — | 0.011 | 5.951 eV |
| ▸ | S12 | — | 0.289 | 6.220 eV |
| ▸ | S13 | — | 0.000 | 6.304 eV |
| ▸ | S14 | — | 0.197 | 6.313 eV |
| ▸ | S15 | — | 0.021 | 6.386 eV |
| ▸ | S16 | — | 0.003 | 6.411 eV |
| ▸ | S17 | — | 0.004 | 6.452 eV |
| ▸ | S18 | — | 0.009 | 6.541 eV |
| ▸ | S19 | — | 0.022 | 6.578 eV |
| ▸ | S20 | — | 0.000 | 6.675 eV |
| ▸ | S21 | — | 0.105 | 6.714 eV |
| ▸ | S22 | — | 0.001 | 6.739 eV |
| ▸ | S23 | — | 0.593 | 6.761 eV |
| ▸ | S24 | — | 0.011 | 6.910 eV |
| ▸ | S25 | — | 0.003 | 6.915 eV |
| ▸ | S26 | — | 0.622 | 6.957 eV |
| ▸ | S27 | — | 0.000 | 7.038 eV |
| ▸ | S28 | — | 0.000 | 7.136 eV |
| ▸ | S29 | — | 0.014 | 7.208 eV |
| ▸ | S30 | — | 0.000 | 7.236 eV |
| ▸ | S31 | — | 0.004 | 7.323 eV |
| ▸ | S32 | — | 0.532 | 7.333 eV |
| ▸ | S33 | — | 0.001 | 7.381 eV |
| ▸ | S34 | — | 0.048 | 7.470 eV |
| ▸ | S35 | — | 0.000 | 7.505 eV |
| ▸ | S36 | — | 0.045 | 7.570 eV |
| ▸ | S37 | — | 0.261 | 7.574 eV |
| ▸ | S38 | — | 0.003 | 7.586 eV |
| ▸ | S39 | — | 0.001 | 7.616 eV |
| ▸ | S40 | — | 0.054 | 7.625 eV |
| ▸ | S41 | — | 0.016 | 7.629 eV |
| ▸ | S42 | — | 0.139 | 7.744 eV |
| ▸ | S43 | — | 0.000 | 7.764 eV |
| ▸ | S44 | — | 0.032 | 7.782 eV |
| ▸ | S45 | — | 0.000 | 7.820 eV |
| ▸ | S46 | — | 0.001 | 7.888 eV |
| ▸ | S47 | — | 0.047 | 7.912 eV |
| ▸ | S48 | — | 0.759 | 7.967 eV |
| ▸ | S49 | — | 0.002 | 7.993 eV |
| ▸ | S50 | — | 0.000 | 8.011 eV |
| ▸ | S51 | — | 0.000 | 8.025 eV |
| ▸ | S52 | — | 0.001 | 8.033 eV |
| ▸ | S53 | — | 0.002 | 8.115 eV |
| ▸ | S54 | — | 0.016 | 8.117 eV |
| ▸ | S55 | — | 0.024 | 8.147 eV |
| ▸ | S56 | — | 0.001 | 8.175 eV |
| ▸ | S57 | — | 0.301 | 8.195 eV |
| ▸ | S58 | — | 0.000 | 8.262 eV |
| ▸ | S59 | — | 0.045 | 8.286 eV |
| ▸ | S60 | — | 0.002 | 8.293 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23062.56
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:36:59
Added 2026-09-10 19:36:24
Legacy ID None
System
Full Name 1,6-Dimethylbenzo[a]pyrene
Short Name 1,6-dimethylbenzo[a]pyrene
PubChem CID 28045
Formula C22H16
Mass 280.4 u
Point Group C1
Orientation xy
Aliases
1,6-Dimethylbenz[a]pyrene
1,6-dimethylbenzo[pqr]tetraphene
Benzo(a)pyrene, 1,6-dimethyl-
Benzo[a]pyrene, 1,6-dimethyl-
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 |
|---|---|---|---|---|---|---|---|
| 1190 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix