TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Au | 0.268 | 3.373 eV |
| ▸ | S2 | Au | 0.001 | 3.618 eV |
| ▸ | S3 | Ag | 0.000 | 3.949 eV |
| ▸ | S4 | Ag | 0.000 | 4.179 eV |
| ▸ | S5 | Ag | 0.000 | 4.451 eV |
| ▸ | S6 | Ag | 0.000 | 4.620 eV |
| ▸ | S7 | Au | 2.233 | 4.632 eV |
| ▸ | S8 | Au | 0.097 | 4.760 eV |
| ▸ | S9 | Ag | 0.000 | 4.853 eV |
| ▸ | S10 | Au | 0.300 | 4.873 eV |
| ▸ | S11 | Ag | 0.000 | 5.034 eV |
| ▸ | S12 | Au | 0.251 | 5.131 eV |
| ▸ | S13 | Ag | 0.000 | 5.185 eV |
| ▸ | S14 | Au | 0.295 | 5.206 eV |
| ▸ | S15 | Ag | 0.000 | 5.313 eV |
| ▸ | S16 | Au | 0.109 | 5.385 eV |
| ▸ | S17 | Ag | 0.000 | 5.559 eV |
| ▸ | S18 | Au | 0.245 | 5.663 eV |
| ▸ | S19 | Au | 0.117 | 5.705 eV |
| ▸ | S20 | Ag | 0.000 | 5.739 eV |
| ▸ | S21 | Au | 0.055 | 5.782 eV |
| ▸ | S22 | Ag | 0.000 | 5.949 eV |
| ▸ | S23 | Au | 1.052 | 5.979 eV |
| ▸ | S24 | Ag | 0.000 | 5.991 eV |
| ▸ | S25 | Au | 0.545 | 6.055 eV |
| ▸ | S26 | Ag | 0.000 | 6.065 eV |
| ▸ | S27 | Ag | 0.000 | 6.138 eV |
| ▸ | S28 | Au | 0.089 | 6.249 eV |
| ▸ | S29 | Ag | 0.000 | 6.257 eV |
| ▸ | S30 | Au | 0.037 | 6.321 eV |
| ▸ | S31 | Ag | 0.000 | 6.321 eV |
| ▸ | S32 | Au | 0.071 | 6.453 eV |
| ▸ | S33 | Ag | 0.000 | 6.455 eV |
| ▸ | S34 | Au | 0.200 | 6.495 eV |
| ▸ | S35 | Au | 0.045 | 6.560 eV |
| ▸ | S36 | Au | 0.090 | 6.612 eV |
| ▸ | S37 | Ag | 0.000 | 6.636 eV |
| ▸ | S38 | Au | 0.104 | 6.676 eV |
| ▸ | S39 | Ag | 0.000 | 6.676 eV |
| ▸ | S40 | Ag | 0.000 | 6.704 eV |
| ▸ | S41 | Au | 0.038 | 6.708 eV |
| ▸ | S42 | Ag | 0.000 | 6.719 eV |
| ▸ | S43 | Au | 0.434 | 6.738 eV |
| ▸ | S44 | Ag | 0.000 | 6.816 eV |
| ▸ | S45 | Au | 0.251 | 6.826 eV |
| ▸ | S46 | Ag | 0.000 | 6.834 eV |
| ▸ | S47 | Au | 0.012 | 6.885 eV |
| ▸ | S48 | Au | 0.005 | 6.917 eV |
| ▸ | S49 | Au | 0.227 | 6.974 eV |
| ▸ | S50 | Ag | 0.000 | 6.993 eV |
| ▸ | S51 | Ag | 0.000 | 7.015 eV |
| ▸ | S52 | Au | 0.176 | 7.080 eV |
| ▸ | S53 | Ag | 0.000 | 7.091 eV |
| ▸ | S54 | Ag | 0.000 | 7.118 eV |
| ▸ | S55 | Ag | 0.000 | 7.162 eV |
| ▸ | S56 | Au | 0.017 | 7.194 eV |
| ▸ | S57 | Ag | 0.000 | 7.217 eV |
| ▸ | S58 | Au | 0.648 | 7.218 eV |
| ▸ | S59 | Ag | 0.000 | 7.240 eV |
| ▸ | S60 | Ag | 0.000 | 7.294 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33463.51
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 07:45:00
Added 2026-09-14 09:19:35
Legacy ID None
System
Full Name Octacyclo[14.14.2.0^{2,7}.0^{8,32}.0^{9,14}.0^{17,22}.0^{23,31}.0^{24,29}]dotriaconta-1(30),2,4,6,8(32),9,11,13,15,17,19,21,23(31),24,26,28-hexadecaene
Short Name tetrabenzopyrene
PubChem CID 12304528
Formula C32H18
Mass 402.5 u
Point Group Ci
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2080 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix