TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 2.426 eV |
| ▸ | S2 | A' | 0.227 | 2.948 eV |
| ▸ | S3 | A' | 0.028 | 3.666 eV |
| ▸ | S4 | A" | 0.000 | 3.763 eV |
| ▸ | S5 | A' | 0.480 | 4.252 eV |
| ▸ | S6 | A' | 0.117 | 4.468 eV |
| ▸ | S7 | A' | 0.151 | 4.761 eV |
| ▸ | S8 | A' | 0.373 | 4.899 eV |
| ▸ | S9 | A' | 0.100 | 4.967 eV |
| ▸ | S10 | A" | 0.000 | 4.968 eV |
| ▸ | S11 | A' | 0.322 | 5.212 eV |
| ▸ | S12 | A' | 0.069 | 5.345 eV |
| ▸ | S13 | A' | 0.434 | 5.488 eV |
| ▸ | S14 | A' | 0.085 | 5.737 eV |
| ▸ | S15 | A' | 0.180 | 5.866 eV |
| ▸ | S16 | A" | 0.000 | 5.896 eV |
| ▸ | S17 | A" | 0.000 | 6.078 eV |
| ▸ | S18 | A' | 0.363 | 6.103 eV |
| ▸ | S19 | A' | 0.303 | 6.142 eV |
| ▸ | S20 | A' | 0.024 | 6.376 eV |
| ▸ | S21 | A" | 0.000 | 6.389 eV |
| ▸ | S22 | A" | 0.000 | 6.442 eV |
| ▸ | S23 | A' | 0.070 | 6.496 eV |
| ▸ | S24 | A" | 0.000 | 6.575 eV |
| ▸ | S25 | A' | 0.122 | 6.618 eV |
| ▸ | S26 | A' | 0.007 | 6.723 eV |
| ▸ | S27 | A" | 0.000 | 6.735 eV |
| ▸ | S28 | A' | 0.205 | 6.830 eV |
| ▸ | S29 | A" | 0.001 | 6.908 eV |
| ▸ | S30 | A' | 0.126 | 6.951 eV |
| ▸ | S31 | A" | 0.000 | 6.995 eV |
| ▸ | S32 | A' | 0.409 | 7.019 eV |
| ▸ | S33 | A" | 0.000 | 7.054 eV |
| ▸ | S34 | A" | 0.001 | 7.116 eV |
| ▸ | S35 | A' | 0.092 | 7.212 eV |
| ▸ | S36 | A" | 0.000 | 7.278 eV |
| ▸ | S37 | A' | 0.727 | 7.417 eV |
| ▸ | S38 | A" | 0.000 | 7.421 eV |
| ▸ | S39 | A" | 0.000 | 7.429 eV |
| ▸ | S40 | A' | 0.208 | 7.458 eV |
| ▸ | S41 | A" | 0.000 | 7.520 eV |
| ▸ | S42 | A' | 0.346 | 7.556 eV |
| ▸ | S43 | A' | 0.107 | 7.624 eV |
| ▸ | S44 | A' | 0.122 | 7.630 eV |
| ▸ | S45 | A" | 0.000 | 7.637 eV |
| ▸ | S46 | A' | 0.103 | 7.678 eV |
| ▸ | S47 | A" | 0.001 | 7.682 eV |
| ▸ | S48 | A" | 0.000 | 7.688 eV |
| ▸ | S49 | A" | 0.000 | 7.744 eV |
| ▸ | S50 | A" | 0.001 | 7.826 eV |
| ▸ | S51 | A' | 0.088 | 7.845 eV |
| ▸ | S52 | A" | 0.001 | 7.916 eV |
| ▸ | S53 | A' | 0.223 | 7.924 eV |
| ▸ | S54 | A" | 0.000 | 7.976 eV |
| ▸ | S55 | A" | 0.000 | 7.984 eV |
| ▸ | S56 | A' | 0.065 | 8.009 eV |
| ▸ | S57 | A" | 0.006 | 8.032 eV |
| ▸ | S58 | A" | 0.000 | 8.048 eV |
| ▸ | S59 | A" | 0.000 | 8.068 eV |
| ▸ | S60 | A' | 0.064 | 8.112 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24984.80
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:14:38
Added 2026-09-10 20:58:10
Legacy ID None
System
Full Name Benzo[a]pyrene-7,8-dione
Short Name benzo(a)pyrene-7,8-dione
PubChem CID 105020
Formula C20H10O2
Mass 282.3 u
Point Group Cs
Orientation xy
Aliases
benzo[a]pyrene-7,8-quinone
benzo[pqr]tetraphene-7,8-dione
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 |
|---|---|---|---|---|---|---|---|
| 1576 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix