TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.898 | 3.460 eV |
| ▸ | S2 | Ag | 0.000 | 3.789 eV |
| ▸ | S3 | Bu | 0.008 | 4.058 eV |
| ▸ | S4 | Ag | 0.000 | 4.405 eV |
| ▸ | S5 | Ag | 0.000 | 4.612 eV |
| ▸ | S6 | Ag | 0.000 | 4.792 eV |
| ▸ | S7 | Ag | 0.000 | 4.891 eV |
| ▸ | S8 | Bu | 0.532 | 4.930 eV |
| ▸ | S9 | Ag | 0.000 | 5.054 eV |
| ▸ | S10 | Bu | 0.524 | 5.069 eV |
| ▸ | S11 | Bu | 0.310 | 5.192 eV |
| ▸ | S12 | Ag | 0.000 | 5.388 eV |
| ▸ | S13 | Ag | 0.000 | 5.553 eV |
| ▸ | S14 | Bu | 0.048 | 5.589 eV |
| ▸ | S15 | Bu | 0.433 | 5.820 eV |
| ▸ | S16 | Ag | 0.000 | 5.946 eV |
| ▸ | S17 | Bu | 1.026 | 5.968 eV |
| ▸ | S18 | Ag | 0.000 | 5.976 eV |
| ▸ | S19 | Bu | 1.429 | 6.074 eV |
| ▸ | S20 | Bu | 0.020 | 6.166 eV |
| ▸ | S21 | Ag | 0.000 | 6.225 eV |
| ▸ | S22 | Ag | 0.000 | 6.305 eV |
| ▸ | S23 | Bg | 0.000 | 6.354 eV |
| ▸ | S24 | Bu | 0.210 | 6.418 eV |
| ▸ | S25 | Bu | 0.177 | 6.486 eV |
| ▸ | S26 | Au | 0.000 | 6.529 eV |
| ▸ | S27 | Bu | 0.129 | 6.532 eV |
| ▸ | S28 | Bg | 0.000 | 6.540 eV |
| ▸ | S29 | Ag | 0.000 | 6.599 eV |
| ▸ | S30 | Bg | 0.000 | 6.601 eV |
| ▸ | S31 | Bu | 0.102 | 6.604 eV |
| ▸ | S32 | Ag | 0.000 | 6.660 eV |
| ▸ | S33 | Bu | 0.046 | 6.739 eV |
| ▸ | S34 | Ag | 0.000 | 6.752 eV |
| ▸ | S35 | Bu | 0.259 | 6.804 eV |
| ▸ | S36 | Ag | 0.000 | 6.925 eV |
| ▸ | S37 | Au | 0.000 | 6.938 eV |
| ▸ | S38 | Bu | 0.022 | 6.954 eV |
| ▸ | S39 | Bg | 0.000 | 6.966 eV |
| ▸ | S40 | Au | 0.005 | 7.046 eV |
| ▸ | S41 | Au | 0.000 | 7.067 eV |
| ▸ | S42 | Bu | 0.114 | 7.079 eV |
| ▸ | S43 | Ag | 0.000 | 7.180 eV |
| ▸ | S44 | Au | 0.001 | 7.189 eV |
| ▸ | S45 | Bg | 0.000 | 7.212 eV |
| ▸ | S46 | Au | 0.000 | 7.213 eV |
| ▸ | S47 | Bu | 1.270 | 7.229 eV |
| ▸ | S48 | Bu | 0.147 | 7.253 eV |
| ▸ | S49 | Ag | 0.000 | 7.332 eV |
| ▸ | S50 | Au | 0.000 | 7.389 eV |
| ▸ | S51 | Bu | 0.001 | 7.425 eV |
| ▸ | S52 | Ag | 0.000 | 7.431 eV |
| ▸ | S53 | Bg | 0.000 | 7.448 eV |
| ▸ | S54 | Bg | 0.000 | 7.458 eV |
| ▸ | S55 | Au | 0.000 | 7.522 eV |
| ▸ | S56 | Bu | 0.025 | 7.547 eV |
| ▸ | S57 | Ag | 0.000 | 7.549 eV |
| ▸ | S58 | Au | 0.000 | 7.572 eV |
| ▸ | S59 | Bg | 0.000 | 7.576 eV |
| ▸ | S60 | Ag | 0.000 | 7.623 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29283.92
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:56:21
Added 2026-09-14 08:56:19
Legacy ID None
System
Full Name Dibenzo[b,k]perylene
Short Name dibenzo[fg,qr]pentacene
PubChem CID 136023
Formula C28H16
Mass 352.4 u
Point Group C2h
Orientation xy
Aliases
2,3:8,9-Di[1,3]butadienoperylene
heptacyclo[13.11.1.1^{2,10}.0^{4,9}.0^{17,22}.0^{23,27}.0^{14,28}]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene
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 |
|---|---|---|---|---|---|---|---|
| 2034 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix