TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.873 | 3.361 eV |
| ▸ | S2 | — | 0.001 | 3.474 eV |
| ▸ | S3 | — | 0.011 | 4.210 eV |
| ▸ | S4 | — | 0.418 | 4.407 eV |
| ▸ | S5 | — | 0.025 | 4.452 eV |
| ▸ | S6 | — | 0.030 | 4.588 eV |
| ▸ | S7 | — | 0.295 | 4.684 eV |
| ▸ | S8 | — | 0.051 | 4.795 eV |
| ▸ | S9 | — | 0.008 | 4.824 eV |
| ▸ | S10 | — | 0.011 | 4.851 eV |
| ▸ | S11 | — | 1.026 | 4.948 eV |
| ▸ | S12 | — | 0.023 | 5.097 eV |
| ▸ | S13 | — | 0.029 | 5.180 eV |
| ▸ | S14 | — | 0.006 | 5.410 eV |
| ▸ | S15 | — | 0.601 | 5.457 eV |
| ▸ | S16 | — | 0.159 | 5.541 eV |
| ▸ | S17 | — | 0.245 | 5.627 eV |
| ▸ | S18 | — | 0.003 | 5.818 eV |
| ▸ | S19 | — | 0.016 | 5.831 eV |
| ▸ | S20 | — | 0.027 | 5.934 eV |
| ▸ | S21 | — | 0.026 | 5.961 eV |
| ▸ | S22 | — | 0.120 | 6.021 eV |
| ▸ | S23 | — | 0.107 | 6.121 eV |
| ▸ | S24 | — | 0.060 | 6.173 eV |
| ▸ | S25 | — | 0.048 | 6.200 eV |
| ▸ | S26 | — | 0.007 | 6.241 eV |
| ▸ | S27 | — | 0.157 | 6.305 eV |
| ▸ | S28 | — | 0.006 | 6.352 eV |
| ▸ | S29 | — | 0.102 | 6.408 eV |
| ▸ | S30 | — | 0.023 | 6.445 eV |
| ▸ | S31 | — | 0.035 | 6.493 eV |
| ▸ | S32 | — | 0.028 | 6.536 eV |
| ▸ | S33 | — | 0.004 | 6.566 eV |
| ▸ | S34 | — | 0.551 | 6.676 eV |
| ▸ | S35 | — | 0.010 | 6.683 eV |
| ▸ | S36 | — | 0.604 | 6.767 eV |
| ▸ | S37 | — | 0.114 | 6.787 eV |
| ▸ | S38 | — | 0.011 | 6.812 eV |
| ▸ | S39 | — | 0.022 | 6.832 eV |
| ▸ | S40 | — | 0.007 | 6.842 eV |
| ▸ | S41 | — | 0.318 | 6.902 eV |
| ▸ | S42 | — | 0.369 | 6.940 eV |
| ▸ | S43 | — | 0.070 | 6.988 eV |
| ▸ | S44 | — | 0.007 | 6.997 eV |
| ▸ | S45 | — | 0.002 | 7.027 eV |
| ▸ | S46 | — | 0.491 | 7.050 eV |
| ▸ | S47 | — | 0.078 | 7.067 eV |
| ▸ | S48 | — | 0.122 | 7.087 eV |
| ▸ | S49 | — | 0.483 | 7.098 eV |
| ▸ | S50 | — | 0.031 | 7.121 eV |
| ▸ | S51 | — | 0.037 | 7.184 eV |
| ▸ | S52 | — | 0.187 | 7.222 eV |
| ▸ | S53 | — | 0.059 | 7.236 eV |
| ▸ | S54 | — | 0.318 | 7.279 eV |
| ▸ | S55 | — | 0.028 | 7.311 eV |
| ▸ | S56 | — | 0.010 | 7.357 eV |
| ▸ | S57 | — | 0.107 | 7.365 eV |
| ▸ | S58 | — | 0.037 | 7.389 eV |
| ▸ | S59 | — | 0.064 | 7.400 eV |
| ▸ | S60 | — | 0.032 | 7.415 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31357.92
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:50:45
Added 2026-09-14 09:21:08
Legacy ID None
System
Full Name Tribenzo[a,cd,lm]perylene
Short Name tribenzo(a,cd,lm)perylene
PubChem CID 190158
Formula C30H16
Mass 376.5 u
Point Group C1
Orientation xy
Aliases octacyclo[14.10.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,27}.0^{20,28}.0^{21,26}]triaconta-1(27),2,4(9),5,7,10,12,14,16(28),17,19,21,23,25,29-pentadecaene
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 |
|---|---|---|---|---|---|---|---|
| 2083 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix