TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.001 | 3.826 eV |
| ▸ | S2 | — | 0.185 | 4.100 eV |
| ▸ | S3 | — | 0.021 | 4.760 eV |
| ▸ | S4 | — | 0.503 | 4.857 eV |
| ▸ | S5 | — | 0.741 | 5.120 eV |
| ▸ | S6 | — | 1.021 | 5.217 eV |
| ▸ | S7 | — | 0.001 | 5.473 eV |
| ▸ | S8 | — | 0.001 | 5.706 eV |
| ▸ | S9 | — | 0.083 | 5.789 eV |
| ▸ | S10 | — | 0.160 | 6.060 eV |
| ▸ | S11 | — | 0.077 | 6.264 eV |
| ▸ | S12 | — | 0.003 | 6.317 eV |
| ▸ | S13 | — | 0.027 | 6.382 eV |
| ▸ | S14 | — | 0.014 | 6.535 eV |
| ▸ | S15 | — | 0.034 | 6.548 eV |
| ▸ | S16 | — | 0.009 | 6.626 eV |
| ▸ | S17 | — | 0.004 | 6.662 eV |
| ▸ | S18 | — | 0.007 | 6.745 eV |
| ▸ | S19 | — | 0.011 | 6.820 eV |
| ▸ | S20 | — | 0.005 | 6.830 eV |
| ▸ | S21 | — | 0.063 | 6.858 eV |
| ▸ | S22 | — | 0.032 | 6.979 eV |
| ▸ | S23 | — | 0.009 | 7.012 eV |
| ▸ | S24 | — | 0.180 | 7.055 eV |
| ▸ | S25 | — | 0.053 | 7.135 eV |
| ▸ | S26 | — | 0.778 | 7.170 eV |
| ▸ | S27 | — | 0.007 | 7.301 eV |
| ▸ | S28 | — | 0.003 | 7.359 eV |
| ▸ | S29 | — | 0.002 | 7.453 eV |
| ▸ | S30 | — | 0.028 | 7.479 eV |
| ▸ | S31 | — | 0.285 | 7.506 eV |
| ▸ | S32 | — | 0.001 | 7.523 eV |
| ▸ | S33 | — | 0.002 | 7.597 eV |
| ▸ | S34 | — | 0.003 | 7.630 eV |
| ▸ | S35 | — | 0.015 | 7.662 eV |
| ▸ | S36 | — | 0.086 | 7.706 eV |
| ▸ | S37 | — | 1.251 | 7.751 eV |
| ▸ | S38 | — | 0.020 | 7.771 eV |
| ▸ | S39 | — | 0.016 | 7.800 eV |
| ▸ | S40 | — | 0.040 | 7.847 eV |
| ▸ | S41 | — | 0.047 | 7.868 eV |
| ▸ | S42 | — | 0.014 | 7.954 eV |
| ▸ | S43 | — | 0.003 | 7.970 eV |
| ▸ | S44 | — | 0.023 | 7.982 eV |
| ▸ | S45 | — | 0.003 | 8.002 eV |
| ▸ | S46 | — | 0.063 | 8.010 eV |
| ▸ | S47 | — | 0.017 | 8.057 eV |
| ▸ | S48 | — | 0.030 | 8.086 eV |
| ▸ | S49 | — | 0.001 | 8.095 eV |
| ▸ | S50 | — | 0.010 | 8.129 eV |
| ▸ | S51 | — | 0.191 | 8.158 eV |
| ▸ | S52 | — | 0.001 | 8.198 eV |
| ▸ | S53 | — | 0.016 | 8.279 eV |
| ▸ | S54 | — | 0.013 | 8.310 eV |
| ▸ | S55 | — | 0.023 | 8.366 eV |
| ▸ | S56 | — | 0.025 | 8.382 eV |
| ▸ | S57 | — | 0.002 | 8.429 eV |
| ▸ | S58 | — | 0.030 | 8.455 eV |
| ▸ | S59 | — | 0.005 | 8.498 eV |
| ▸ | S60 | — | 0.007 | 8.519 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20955.73
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:35:50
Added 2026-09-10 20:23:43
Legacy ID None
System
Full Name 9,10-Dihydrobenzo[a]pyrene
Short Name 9,10-dihydrobenzo(a)pyrene
PubChem CID 28597
Formula C20H14
Mass 254.3 u
Point Group C1
Orientation xy
Aliases
9,10-dihydrobenzo[pqr]tetraphene
BENZO(a)PYRENE, 9,10-DIHYDRO-
Benzo[a]pyrene, 9,10-dihydro-
DIHYDROBENZO(A)PYRENE, 9,10-
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 |
|---|---|---|---|---|---|---|---|
| 1439 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix