TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.001 | 3.873 eV |
| ▸ | S2 | B2 | 0.317 | 3.965 eV |
| ▸ | S3 | B2 | 0.013 | 4.276 eV |
| ▸ | S4 | A1 | 0.030 | 4.662 eV |
| ▸ | S5 | B2 | 0.140 | 4.686 eV |
| ▸ | S6 | A1 | 0.028 | 4.799 eV |
| ▸ | S7 | B2 | 0.574 | 4.918 eV |
| ▸ | S8 | A1 | 0.179 | 4.930 eV |
| ▸ | S9 | B2 | 0.050 | 4.978 eV |
| ▸ | S10 | B2 | 0.858 | 5.025 eV |
| ▸ | S11 | A1 | 0.835 | 5.075 eV |
| ▸ | S12 | B2 | 0.004 | 5.359 eV |
| ▸ | S13 | B2 | 0.101 | 5.488 eV |
| ▸ | S14 | A1 | 0.000 | 5.493 eV |
| ▸ | S15 | A1 | 0.024 | 5.597 eV |
| ▸ | S16 | B2 | 0.001 | 5.676 eV |
| ▸ | S17 | A1 | 0.023 | 5.718 eV |
| ▸ | S18 | A1 | 0.001 | 5.744 eV |
| ▸ | S19 | A1 | 0.168 | 5.935 eV |
| ▸ | S20 | B2 | 0.431 | 6.008 eV |
| ▸ | S21 | A1 | 0.042 | 6.086 eV |
| ▸ | S22 | B2 | 0.868 | 6.162 eV |
| ▸ | S23 | B2 | 0.022 | 6.172 eV |
| ▸ | S24 | A1 | 0.005 | 6.268 eV |
| ▸ | S25 | A1 | 0.002 | 6.336 eV |
| ▸ | S26 | B2 | 0.463 | 6.338 eV |
| ▸ | S27 | B2 | 0.289 | 6.427 eV |
| ▸ | S28 | A1 | 0.014 | 6.519 eV |
| ▸ | S29 | B2 | 0.205 | 6.523 eV |
| ▸ | S30 | A2 | 0.000 | 6.645 eV |
| ▸ | S31 | A1 | 0.029 | 6.647 eV |
| ▸ | S32 | B2 | 0.002 | 6.686 eV |
| ▸ | S33 | B2 | 0.114 | 6.735 eV |
| ▸ | S34 | B1 | 0.001 | 6.768 eV |
| ▸ | S35 | A1 | 1.025 | 6.881 eV |
| ▸ | S36 | B2 | 0.402 | 6.893 eV |
| ▸ | S37 | A1 | 0.534 | 6.895 eV |
| ▸ | S38 | A2 | 0.000 | 6.961 eV |
| ▸ | S39 | A1 | 0.076 | 6.973 eV |
| ▸ | S40 | A1 | 0.000 | 6.997 eV |
| ▸ | S41 | B1 | 0.002 | 7.033 eV |
| ▸ | S42 | B2 | 0.014 | 7.053 eV |
| ▸ | S43 | A2 | 0.000 | 7.061 eV |
| ▸ | S44 | A2 | 0.000 | 7.085 eV |
| ▸ | S45 | A2 | 0.000 | 7.117 eV |
| ▸ | S46 | B1 | 0.000 | 7.168 eV |
| ▸ | S47 | A1 | 0.097 | 7.169 eV |
| ▸ | S48 | B1 | 0.003 | 7.193 eV |
| ▸ | S49 | A1 | 0.085 | 7.239 eV |
| ▸ | S50 | B2 | 0.003 | 7.248 eV |
| ▸ | S51 | A1 | 0.001 | 7.318 eV |
| ▸ | S52 | B2 | 0.093 | 7.319 eV |
| ▸ | S53 | B1 | 0.007 | 7.348 eV |
| ▸ | S54 | B1 | 0.000 | 7.363 eV |
| ▸ | S55 | B1 | 0.002 | 7.397 eV |
| ▸ | S56 | B2 | 0.005 | 7.398 eV |
| ▸ | S57 | A1 | 0.050 | 7.411 eV |
| ▸ | S58 | A2 | 0.000 | 7.416 eV |
| ▸ | S59 | A2 | 0.000 | 7.439 eV |
| ▸ | S60 | A1 | 0.064 | 7.443 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31358.39
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:49:34
Added 2026-09-14 09:22:38
Legacy ID None
System
Full Name Tribenzo[b,n,pqr]perylene
Short Name tribenzo(b,n,pqr)perylene
PubChem CID 136008
Formula C30H16
Mass 376.5 u
Point Group C2v
Orientation yz
Aliases
octacyclo[16.12.0.0^{2,15}.0^{3,8}.0^{4,29}.0^{9,14}.0^{19,24}.0^{25,30}]triaconta-1(18),2(15),3(8),4,6,9,11,13,16,19,21,23,25(30),26,28-pentadecaene
Tribenzo[fg,ij,rst]pentaphene
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 |
|---|---|---|---|---|---|---|---|
| 2086 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix