TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.000 | 3.182 eV |
| ▸ | S2 | B1 | 0.055 | 3.426 eV |
| ▸ | S3 | A1 | 0.055 | 3.426 eV |
| ▸ | S4 | A1 | 0.000 | 3.571 eV |
| ▸ | S5 | B1 | 0.001 | 3.604 eV |
| ▸ | S6 | A1 | 0.001 | 3.605 eV |
| ▸ | S7 | B1 | 0.000 | 3.992 eV |
| ▸ | S8 | A1 | 2.751 | 4.188 eV |
| ▸ | S9 | B1 | 2.752 | 4.188 eV |
| ▸ | S10 | B1 | 0.086 | 4.406 eV |
| ▸ | S11 | A1 | 0.085 | 4.407 eV |
| ▸ | S12 | B1 | 0.000 | 4.775 eV |
| ▸ | S13 | A1 | 0.127 | 4.782 eV |
| ▸ | S14 | B1 | 0.127 | 4.782 eV |
| ▸ | S15 | A1 | 0.000 | 4.919 eV |
| ▸ | S16 | A1 | 0.096 | 4.968 eV |
| ▸ | S17 | B1 | 0.095 | 4.968 eV |
| ▸ | S18 | B1 | 0.000 | 4.988 eV |
| ▸ | S19 | A1 | 1.667 | 5.205 eV |
| ▸ | S20 | B1 | 1.669 | 5.205 eV |
| ▸ | S21 | A1 | 0.000 | 5.322 eV |
| ▸ | S22 | B1 | 0.012 | 5.475 eV |
| ▸ | S23 | B1 | 0.047 | 5.476 eV |
| ▸ | S24 | A1 | 0.059 | 5.476 eV |
| ▸ | S25 | B1 | 0.087 | 5.573 eV |
| ▸ | S26 | A1 | 0.087 | 5.573 eV |
| ▸ | S27 | B1 | 0.000 | 5.616 eV |
| ▸ | S28 | A1 | 0.013 | 5.689 eV |
| ▸ | S29 | B1 | 0.013 | 5.689 eV |
| ▸ | S30 | B1 | 0.000 | 5.707 eV |
| ▸ | S31 | A1 | 0.000 | 5.734 eV |
| ▸ | S32 | B1 | 0.003 | 5.808 eV |
| ▸ | S33 | A1 | 0.003 | 5.808 eV |
| ▸ | S34 | A1 | 0.000 | 6.024 eV |
| ▸ | S35 | B1 | 0.000 | 6.047 eV |
| ▸ | S36 | A1 | 0.275 | 6.122 eV |
| ▸ | S37 | B1 | 0.275 | 6.122 eV |
| ▸ | S38 | B1 | 0.019 | 6.167 eV |
| ▸ | S39 | A1 | 0.020 | 6.167 eV |
| ▸ | S40 | B2 | 0.000 | 6.261 eV |
| ▸ | S41 | A2 | 0.000 | 6.261 eV |
| ▸ | S42 | B2 | 0.000 | 6.296 eV |
| ▸ | S43 | A2 | 0.000 | 6.297 eV |
| ▸ | S44 | B1 | 0.153 | 6.297 eV |
| ▸ | S45 | A1 | 0.153 | 6.297 eV |
| ▸ | S46 | A1 | 0.000 | 6.346 eV |
| ▸ | S47 | A1 | 0.107 | 6.364 eV |
| ▸ | S48 | B1 | 0.107 | 6.364 eV |
| ▸ | S49 | B2 | 0.000 | 6.406 eV |
| ▸ | S50 | A1 | 0.092 | 6.408 eV |
| ▸ | S51 | B1 | 0.092 | 6.408 eV |
| ▸ | S52 | B1 | 0.000 | 6.433 eV |
| ▸ | S53 | A2 | 0.000 | 6.454 eV |
| ▸ | S54 | A1 | 0.028 | 6.497 eV |
| ▸ | S55 | B1 | 0.029 | 6.497 eV |
| ▸ | S56 | A1 | 0.000 | 6.515 eV |
| ▸ | S57 | B1 | 0.000 | 6.539 eV |
| ▸ | S58 | A1 | 0.000 | 6.566 eV |
| ▸ | S59 | B2 | 0.000 | 6.609 eV |
| ▸ | S60 | A2 | 0.000 | 6.616 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -43929.87
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 20:03:48
Added 2026-09-15 08:40:57
Legacy ID None
System
Full Name Anthra[2,3-j]heptaphene
Short Name anthra[2,3-j]heptaphene
PubChem CID 136034
Formula C42H24
Mass 528.7 u
Point Group C2v
Orientation yx
Aliases decacyclo[28.12.0.0^{2,15}.0^{4,13}.0^{6,11}.0^{16,29}.0^{18,27}.0^{20,25}.0^{32,41}.0^{34,39}]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene
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 |
|---|---|---|---|---|---|---|---|
| 2182 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix