TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 3.467 eV |
| ▸ | S2 | A' | 0.631 | 3.479 eV |
| ▸ | S3 | A' | 0.012 | 4.227 eV |
| ▸ | S4 | A" | 0.006 | 4.371 eV |
| ▸ | S5 | A" | 0.647 | 4.446 eV |
| ▸ | S6 | A' | 0.468 | 4.485 eV |
| ▸ | S7 | A" | 0.030 | 4.525 eV |
| ▸ | S8 | A' | 1.022 | 4.734 eV |
| ▸ | S9 | A" | 0.052 | 4.736 eV |
| ▸ | S10 | A" | 0.008 | 4.864 eV |
| ▸ | S11 | A" | 0.031 | 4.934 eV |
| ▸ | S12 | A' | 0.003 | 4.945 eV |
| ▸ | S13 | A" | 0.006 | 5.128 eV |
| ▸ | S14 | A' | 0.053 | 5.147 eV |
| ▸ | S15 | A" | 0.376 | 5.231 eV |
| ▸ | S16 | A' | 0.343 | 5.343 eV |
| ▸ | S17 | A' | 0.022 | 5.379 eV |
| ▸ | S18 | A" | 0.028 | 5.415 eV |
| ▸ | S19 | A' | 0.003 | 5.512 eV |
| ▸ | S20 | A" | 0.029 | 5.520 eV |
| ▸ | S21 | A" | 0.049 | 5.636 eV |
| ▸ | S22 | A' | 0.046 | 5.800 eV |
| ▸ | S23 | A" | 0.173 | 5.873 eV |
| ▸ | S24 | A' | 0.029 | 5.891 eV |
| ▸ | S25 | A" | 0.572 | 5.943 eV |
| ▸ | S26 | A' | 0.002 | 6.007 eV |
| ▸ | S27 | A" | 0.004 | 6.051 eV |
| ▸ | S28 | A' | 0.094 | 6.147 eV |
| ▸ | S29 | A" | 0.067 | 6.196 eV |
| ▸ | S30 | A" | 0.092 | 6.205 eV |
| ▸ | S31 | A' | 0.065 | 6.279 eV |
| ▸ | S32 | A' | 0.055 | 6.296 eV |
| ▸ | S33 | A" | 0.051 | 6.342 eV |
| ▸ | S34 | A' | 0.019 | 6.363 eV |
| ▸ | S35 | A" | 0.012 | 6.406 eV |
| ▸ | S36 | A' | 0.016 | 6.493 eV |
| ▸ | S37 | A" | 0.032 | 6.494 eV |
| ▸ | S38 | A' | 0.242 | 6.498 eV |
| ▸ | S39 | A' | 0.035 | 6.609 eV |
| ▸ | S40 | A" | 0.042 | 6.650 eV |
| ▸ | S41 | A' | 0.021 | 6.658 eV |
| ▸ | S42 | A" | 0.002 | 6.676 eV |
| ▸ | S43 | A' | 0.114 | 6.702 eV |
| ▸ | S44 | A' | 0.599 | 6.728 eV |
| ▸ | S45 | A" | 0.004 | 6.735 eV |
| ▸ | S46 | A" | 0.445 | 6.832 eV |
| ▸ | S47 | A' | 0.010 | 6.857 eV |
| ▸ | S48 | A' | 0.088 | 6.909 eV |
| ▸ | S49 | A" | 0.004 | 6.923 eV |
| ▸ | S50 | A' | 0.262 | 6.932 eV |
| ▸ | S51 | A" | 0.002 | 6.964 eV |
| ▸ | S52 | A" | 0.003 | 6.978 eV |
| ▸ | S53 | A' | 0.152 | 6.992 eV |
| ▸ | S54 | A" | 0.002 | 7.008 eV |
| ▸ | S55 | A" | 0.719 | 7.021 eV |
| ▸ | S56 | A' | 0.003 | 7.033 eV |
| ▸ | S57 | A' | 0.091 | 7.040 eV |
| ▸ | S58 | A" | 0.124 | 7.072 eV |
| ▸ | S59 | A" | 0.009 | 7.090 eV |
| ▸ | S60 | A" | 0.072 | 7.114 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35537.85
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 09:41:38
Added 2026-09-14 09:16:38
Legacy ID None
System
Full Name Tetrabenzo[a,cd,f,lm]perylene
Short Name tetrabenzo[a,cd,f,lm]perylene
PubChem CID 13955893
Formula C34H18
Mass 426.5 u
Point Group Cs
Orientation yz
Aliases nonacyclo[18.10.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,31}.0^{14,19}.0^{24,32}.0^{25,30}]tetratriaconta-1,3(12),4,6,8,10,13(31),14,16,18,20,22,24(32),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 |
|---|---|---|---|---|---|---|---|
| 2075 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix