TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.313 | 3.262 eV |
| ▸ | S2 | A1 | 0.001 | 3.708 eV |
| ▸ | S3 | B1 | 0.024 | 3.806 eV |
| ▸ | S4 | B1 | 0.061 | 4.169 eV |
| ▸ | S5 | A1 | 0.011 | 4.456 eV |
| ▸ | S6 | B1 | 0.000 | 4.498 eV |
| ▸ | S7 | B1 | 0.001 | 4.721 eV |
| ▸ | S8 | A1 | 2.654 | 4.734 eV |
| ▸ | S9 | B1 | 0.001 | 4.953 eV |
| ▸ | S10 | A1 | 0.390 | 5.069 eV |
| ▸ | S11 | B1 | 0.010 | 5.135 eV |
| ▸ | S12 | A1 | 0.023 | 5.165 eV |
| ▸ | S13 | B1 | 0.396 | 5.367 eV |
| ▸ | S14 | A1 | 0.234 | 5.428 eV |
| ▸ | S15 | B1 | 0.015 | 5.531 eV |
| ▸ | S16 | A1 | 0.034 | 5.610 eV |
| ▸ | S17 | B1 | 0.001 | 5.668 eV |
| ▸ | S18 | B1 | 0.020 | 5.877 eV |
| ▸ | S19 | A1 | 0.067 | 5.909 eV |
| ▸ | S20 | A1 | 0.000 | 5.941 eV |
| ▸ | S21 | B1 | 0.046 | 6.040 eV |
| ▸ | S22 | A1 | 0.727 | 6.130 eV |
| ▸ | S23 | B1 | 0.171 | 6.170 eV |
| ▸ | S24 | B2 | 0.000 | 6.222 eV |
| ▸ | S25 | B1 | 0.266 | 6.235 eV |
| ▸ | S26 | A1 | 0.139 | 6.281 eV |
| ▸ | S27 | A2 | 0.000 | 6.404 eV |
| ▸ | S28 | A1 | 0.208 | 6.414 eV |
| ▸ | S29 | B1 | 0.007 | 6.459 eV |
| ▸ | S30 | B1 | 0.001 | 6.521 eV |
| ▸ | S31 | A1 | 0.345 | 6.525 eV |
| ▸ | S32 | B2 | 0.001 | 6.567 eV |
| ▸ | S33 | A1 | 0.113 | 6.571 eV |
| ▸ | S34 | B1 | 0.012 | 6.583 eV |
| ▸ | S35 | A2 | 0.000 | 6.586 eV |
| ▸ | S36 | B2 | 0.000 | 6.668 eV |
| ▸ | S37 | A1 | 0.006 | 6.681 eV |
| ▸ | S38 | A2 | 0.000 | 6.706 eV |
| ▸ | S39 | A1 | 0.060 | 6.733 eV |
| ▸ | S40 | B1 | 0.204 | 6.809 eV |
| ▸ | S41 | B1 | 0.249 | 6.937 eV |
| ▸ | S42 | A1 | 0.036 | 6.942 eV |
| ▸ | S43 | B2 | 0.000 | 6.946 eV |
| ▸ | S44 | A1 | 0.040 | 6.993 eV |
| ▸ | S45 | A2 | 0.000 | 6.996 eV |
| ▸ | S46 | B1 | 0.520 | 7.017 eV |
| ▸ | S47 | A2 | 0.000 | 7.020 eV |
| ▸ | S48 | B1 | 0.062 | 7.099 eV |
| ▸ | S49 | B1 | 0.003 | 7.158 eV |
| ▸ | S50 | A1 | 0.349 | 7.181 eV |
| ▸ | S51 | B1 | 0.099 | 7.222 eV |
| ▸ | S52 | A1 | 0.005 | 7.232 eV |
| ▸ | S53 | B2 | 0.001 | 7.249 eV |
| ▸ | S54 | A2 | 0.000 | 7.277 eV |
| ▸ | S55 | B2 | 0.007 | 7.316 eV |
| ▸ | S56 | B2 | 0.000 | 7.338 eV |
| ▸ | S57 | A2 | 0.000 | 7.343 eV |
| ▸ | S58 | B1 | 0.326 | 7.366 eV |
| ▸ | S59 | A1 | 0.288 | 7.406 eV |
| ▸ | S60 | A2 | 0.000 | 7.433 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31358.15
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:39:33
Added 2026-09-14 08:39:21
Legacy ID None
System
Full Name Anthra[1,2,3,4-ghi]perylen
Short Name anthra(1,2,3,4-ghi)perylene
PubChem CID 136009
Formula C30H16
Mass 376.5 u
Point Group C2v
Orientation zx
Aliases
Anthra[1,2,3,4-ghi]perylene
octacyclo[20.8.0.0^{2,11}.0^{3,8}.0^{4,29}.0^{12,21}.0^{14,19}.0^{25,30}]triaconta-1(22),2(11),3(8),4,6,9,12,14,16,18,20,23,25(30),26,28-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 |
|---|---|---|---|---|---|---|---|
| 1998 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix