TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.283 | 3.894 eV |
| ▸ | S2 | — | 0.383 | 3.931 eV |
| ▸ | S3 | — | 0.006 | 4.635 eV |
| ▸ | S4 | — | 0.246 | 4.973 eV |
| ▸ | S5 | — | 0.160 | 5.099 eV |
| ▸ | S6 | — | 0.021 | 5.350 eV |
| ▸ | S7 | — | 0.234 | 5.511 eV |
| ▸ | S8 | — | 0.695 | 5.626 eV |
| ▸ | S9 | — | 0.209 | 5.755 eV |
| ▸ | S10 | — | 0.179 | 5.777 eV |
| ▸ | S11 | — | 0.186 | 6.234 eV |
| ▸ | S12 | — | 0.085 | 6.414 eV |
| ▸ | S13 | — | 0.237 | 6.428 eV |
| ▸ | S14 | — | 0.008 | 6.478 eV |
| ▸ | S15 | — | 0.015 | 6.568 eV |
| ▸ | S16 | — | 0.007 | 6.575 eV |
| ▸ | S17 | — | 0.003 | 6.635 eV |
| ▸ | S18 | — | 0.005 | 6.686 eV |
| ▸ | S19 | — | 0.004 | 6.739 eV |
| ▸ | S20 | — | 0.006 | 6.808 eV |
| ▸ | S21 | — | 0.797 | 6.917 eV |
| ▸ | S22 | — | 0.255 | 7.049 eV |
| ▸ | S23 | — | 0.071 | 7.074 eV |
| ▸ | S24 | — | 0.012 | 7.105 eV |
| ▸ | S25 | — | 0.182 | 7.152 eV |
| ▸ | S26 | — | 0.012 | 7.283 eV |
| ▸ | S27 | — | 0.030 | 7.320 eV |
| ▸ | S28 | — | 0.061 | 7.334 eV |
| ▸ | S29 | — | 0.039 | 7.399 eV |
| ▸ | S30 | — | 0.283 | 7.432 eV |
| ▸ | S31 | — | 0.113 | 7.491 eV |
| ▸ | S32 | — | 0.026 | 7.545 eV |
| ▸ | S33 | — | 0.014 | 7.573 eV |
| ▸ | S34 | — | 0.193 | 7.621 eV |
| ▸ | S35 | — | 0.353 | 7.622 eV |
| ▸ | S36 | — | 0.003 | 7.666 eV |
| ▸ | S37 | — | 0.119 | 7.676 eV |
| ▸ | S38 | — | 0.019 | 7.728 eV |
| ▸ | S39 | — | 0.055 | 7.807 eV |
| ▸ | S40 | — | 0.023 | 7.860 eV |
| ▸ | S41 | — | 0.003 | 7.872 eV |
| ▸ | S42 | — | 0.007 | 7.897 eV |
| ▸ | S43 | — | 0.017 | 7.926 eV |
| ▸ | S44 | — | 0.018 | 7.966 eV |
| ▸ | S45 | — | 0.002 | 7.988 eV |
| ▸ | S46 | — | 0.062 | 8.013 eV |
| ▸ | S47 | — | 0.035 | 8.098 eV |
| ▸ | S48 | — | 0.145 | 8.112 eV |
| ▸ | S49 | — | 0.017 | 8.151 eV |
| ▸ | S50 | — | 0.009 | 8.190 eV |
| ▸ | S51 | — | 0.118 | 8.229 eV |
| ▸ | S52 | — | 0.004 | 8.267 eV |
| ▸ | S53 | — | 0.015 | 8.323 eV |
| ▸ | S54 | — | 0.111 | 8.356 eV |
| ▸ | S55 | — | 0.191 | 8.368 eV |
| ▸ | S56 | — | 0.013 | 8.400 eV |
| ▸ | S57 | — | 0.009 | 8.434 eV |
| ▸ | S58 | — | 0.009 | 8.474 eV |
| ▸ | S59 | — | 0.009 | 8.491 eV |
| ▸ | S60 | — | 0.013 | 8.501 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20955.76
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:38:09
Added 2026-09-10 20:17:24
Legacy ID None
System
Full Name 7,8-Dihydrobenzo[a]pyrene
Short Name 7,8-dihydrobenzo(a)pyrene
PubChem CID 28599
Formula C20H14
Mass 254.3 u
Point Group C1
Orientation xy
Aliases
7,8-Dihydrobenzo[pqr]tetraphene
BENZO(a)PYRENE, 7,8-DIHYDRO-
DIHYDROBENZO(A)PYRENE, 7,8-
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 |
|---|---|---|---|---|---|---|---|
| 1410 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix