TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Au | 0.628 | 3.429 eV |
| ▸ | S2 | Au | 0.041 | 3.434 eV |
| ▸ | S3 | Ag | 0.000 | 4.214 eV |
| ▸ | S4 | Au | 0.786 | 4.385 eV |
| ▸ | S5 | Au | 0.027 | 4.463 eV |
| ▸ | S6 | Ag | 0.000 | 4.500 eV |
| ▸ | S7 | Au | 0.947 | 4.592 eV |
| ▸ | S8 | Ag | 0.000 | 4.623 eV |
| ▸ | S9 | Au | 0.397 | 4.664 eV |
| ▸ | S10 | Ag | 0.000 | 4.739 eV |
| ▸ | S11 | Au | 0.164 | 4.859 eV |
| ▸ | S12 | Ag | 0.000 | 5.076 eV |
| ▸ | S13 | Au | 0.051 | 5.089 eV |
| ▸ | S14 | Ag | 0.000 | 5.126 eV |
| ▸ | S15 | Ag | 0.000 | 5.148 eV |
| ▸ | S16 | Au | 0.108 | 5.282 eV |
| ▸ | S17 | Ag | 0.000 | 5.349 eV |
| ▸ | S18 | Au | 0.010 | 5.426 eV |
| ▸ | S19 | Ag | 0.000 | 5.439 eV |
| ▸ | S20 | Au | 0.545 | 5.575 eV |
| ▸ | S21 | Au | 0.175 | 5.693 eV |
| ▸ | S22 | Ag | 0.000 | 5.754 eV |
| ▸ | S23 | Au | 0.054 | 5.831 eV |
| ▸ | S24 | Ag | 0.000 | 5.911 eV |
| ▸ | S25 | Ag | 0.000 | 5.931 eV |
| ▸ | S26 | Ag | 0.000 | 6.025 eV |
| ▸ | S27 | Au | 0.163 | 6.033 eV |
| ▸ | S28 | Ag | 0.000 | 6.142 eV |
| ▸ | S29 | Ag | 0.000 | 6.163 eV |
| ▸ | S30 | Au | 0.012 | 6.186 eV |
| ▸ | S31 | Ag | 0.000 | 6.239 eV |
| ▸ | S32 | Au | 0.010 | 6.265 eV |
| ▸ | S33 | Ag | 0.000 | 6.343 eV |
| ▸ | S34 | Au | 0.007 | 6.402 eV |
| ▸ | S35 | Au | 0.072 | 6.442 eV |
| ▸ | S36 | Ag | 0.000 | 6.452 eV |
| ▸ | S37 | Au | 0.022 | 6.503 eV |
| ▸ | S38 | Ag | 0.000 | 6.516 eV |
| ▸ | S39 | Au | 0.731 | 6.629 eV |
| ▸ | S40 | Ag | 0.000 | 6.640 eV |
| ▸ | S41 | Au | 1.501 | 6.688 eV |
| ▸ | S42 | Au | 0.732 | 6.729 eV |
| ▸ | S43 | Ag | 0.000 | 6.742 eV |
| ▸ | S44 | Ag | 0.000 | 6.760 eV |
| ▸ | S45 | Au | 0.135 | 6.761 eV |
| ▸ | S46 | Ag | 0.000 | 6.803 eV |
| ▸ | S47 | Au | 0.381 | 6.825 eV |
| ▸ | S48 | Ag | 0.000 | 6.868 eV |
| ▸ | S49 | Au | 0.103 | 6.893 eV |
| ▸ | S50 | Ag | 0.000 | 6.916 eV |
| ▸ | S51 | Au | 0.112 | 6.938 eV |
| ▸ | S52 | Au | 0.031 | 6.951 eV |
| ▸ | S53 | Ag | 0.000 | 6.970 eV |
| ▸ | S54 | Au | 0.008 | 6.972 eV |
| ▸ | S55 | Au | 0.051 | 7.001 eV |
| ▸ | S56 | Ag | 0.000 | 7.026 eV |
| ▸ | S57 | Ag | 0.000 | 7.042 eV |
| ▸ | S58 | Au | 0.371 | 7.052 eV |
| ▸ | S59 | Au | 0.237 | 7.056 eV |
| ▸ | S60 | Au | 0.211 | 7.103 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35537.72
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 09:53:28
Added 2026-09-14 09:17:12
Legacy ID None
System
Full Name Tetrabenzo[a,cd,j,lm]perylene
Short Name tetrabenzo(a,cd,j,lm)perylene
PubChem CID 123033
Formula C34H18
Mass 426.5 u
Point Group Ci
Orientation xy
Aliases nonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,9}.0^{10,15}.0^{17,31}.0^{24,32}.0^{25,30}]tetratriaconta-1(31),2,4,6,8,10,12,14,16,18,20(32),21,23,25,27,29,33-heptadecaene
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 |
|---|---|---|---|---|---|---|---|
| 2076 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix