TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.575 | 3.618 eV |
| ▸ | S2 | Bu | 0.052 | 3.701 eV |
| ▸ | S3 | Ag | 0.000 | 4.063 eV |
| ▸ | S4 | Ag | 0.000 | 4.330 eV |
| ▸ | S5 | Bu | 0.487 | 4.639 eV |
| ▸ | S6 | Ag | 0.000 | 4.775 eV |
| ▸ | S7 | Ag | 0.000 | 4.898 eV |
| ▸ | S8 | Bu | 0.276 | 4.995 eV |
| ▸ | S9 | Ag | 0.000 | 5.105 eV |
| ▸ | S10 | Bu | 0.896 | 5.147 eV |
| ▸ | S11 | Ag | 0.000 | 5.169 eV |
| ▸ | S12 | Ag | 0.000 | 5.322 eV |
| ▸ | S13 | Ag | 0.000 | 5.390 eV |
| ▸ | S14 | Bu | 0.233 | 5.415 eV |
| ▸ | S15 | Bu | 0.014 | 5.666 eV |
| ▸ | S16 | Ag | 0.000 | 5.681 eV |
| ▸ | S17 | Bu | 0.050 | 5.918 eV |
| ▸ | S18 | Ag | 0.000 | 5.944 eV |
| ▸ | S19 | Bu | 0.044 | 6.030 eV |
| ▸ | S20 | Ag | 0.000 | 6.052 eV |
| ▸ | S21 | Ag | 0.000 | 6.200 eV |
| ▸ | S22 | Bu | 0.033 | 6.230 eV |
| ▸ | S23 | Bu | 0.285 | 6.356 eV |
| ▸ | S24 | Bu | 0.076 | 6.434 eV |
| ▸ | S25 | Au | 0.000 | 6.435 eV |
| ▸ | S26 | Ag | 0.000 | 6.460 eV |
| ▸ | S27 | Au | 0.000 | 6.528 eV |
| ▸ | S28 | Bu | 1.106 | 6.543 eV |
| ▸ | S29 | Ag | 0.000 | 6.557 eV |
| ▸ | S30 | Bu | 1.388 | 6.620 eV |
| ▸ | S31 | Ag | 0.000 | 6.666 eV |
| ▸ | S32 | Bu | 0.026 | 6.728 eV |
| ▸ | S33 | Bg | 0.000 | 6.742 eV |
| ▸ | S34 | Bu | 0.388 | 6.757 eV |
| ▸ | S35 | Au | 0.000 | 6.826 eV |
| ▸ | S36 | Au | 0.000 | 6.888 eV |
| ▸ | S37 | Bu | 0.083 | 6.889 eV |
| ▸ | S38 | Ag | 0.000 | 6.938 eV |
| ▸ | S39 | Bu | 2.032 | 7.005 eV |
| ▸ | S40 | Bg | 0.000 | 7.044 eV |
| ▸ | S41 | Au | 0.000 | 7.078 eV |
| ▸ | S42 | Ag | 0.000 | 7.089 eV |
| ▸ | S43 | Bu | 0.241 | 7.104 eV |
| ▸ | S44 | Bg | 0.000 | 7.176 eV |
| ▸ | S45 | Au | 0.001 | 7.208 eV |
| ▸ | S46 | Bg | 0.000 | 7.229 eV |
| ▸ | S47 | Ag | 0.000 | 7.273 eV |
| ▸ | S48 | Bg | 0.000 | 7.292 eV |
| ▸ | S49 | Bu | 0.272 | 7.312 eV |
| ▸ | S50 | Bu | 0.091 | 7.391 eV |
| ▸ | S51 | Bg | 0.000 | 7.400 eV |
| ▸ | S52 | Ag | 0.000 | 7.432 eV |
| ▸ | S53 | Bu | 0.003 | 7.489 eV |
| ▸ | S54 | Au | 0.003 | 7.489 eV |
| ▸ | S55 | Bg | 0.000 | 7.491 eV |
| ▸ | S56 | Ag | 0.000 | 7.527 eV |
| ▸ | S57 | Bg | 0.000 | 7.535 eV |
| ▸ | S58 | Bg | 0.000 | 7.552 eV |
| ▸ | S59 | Bg | 0.000 | 7.587 eV |
| ▸ | S60 | Au | 0.013 | 7.609 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29252.36
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:44:55
Added 2026-09-14 07:20:21
Legacy ID None
System
Full Name Benzo[pqr]naphtho[8,1,2-bcd]perylene
Short Name CID123030
PubChem CID 123030
Formula C28H14
Mass 350.4 u
Point Group C2h
Orientation xy
Aliases octacyclo[14.10.2.0^{2,15}.0^{3,12}.0^{4,9}.0^{5,26}.0^{20,28}.0^{23,27}]octacosa-1(26),2(15),3(12),4(9),5,7,10,13,16,18,20(28),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 |
|---|---|---|---|---|---|---|---|
| 1835 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix