TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.118 | 2.308 eV |
| ▸ | S2 | A' | 0.032 | 3.116 eV |
| ▸ | S3 | A' | 0.044 | 3.513 eV |
| ▸ | S4 | A' | 0.043 | 3.537 eV |
| ▸ | S5 | A' | 0.029 | 3.792 eV |
| ▸ | S6 | A' | 1.191 | 4.543 eV |
| ▸ | S7 | A' | 0.248 | 4.709 eV |
| ▸ | S8 | A' | 0.277 | 4.863 eV |
| ▸ | S9 | A' | 2.432 | 4.925 eV |
| ▸ | S10 | A' | 0.510 | 5.251 eV |
| ▸ | S11 | A' | 0.040 | 5.394 eV |
| ▸ | S12 | A' | 0.160 | 5.502 eV |
| ▸ | S13 | A' | 0.110 | 5.603 eV |
| ▸ | S14 | A' | 0.279 | 5.675 eV |
| ▸ | S15 | A" | 0.000 | 5.722 eV |
| ▸ | S16 | A" | 0.000 | 5.773 eV |
| ▸ | S17 | A' | 0.000 | 5.807 eV |
| ▸ | S18 | A' | 0.016 | 5.986 eV |
| ▸ | S19 | A' | 0.013 | 6.069 eV |
| ▸ | S20 | A" | 0.000 | 6.092 eV |
| ▸ | S21 | A" | 0.000 | 6.115 eV |
| ▸ | S22 | A' | 0.028 | 6.164 eV |
| ▸ | S23 | A' | 0.157 | 6.319 eV |
| ▸ | S24 | A" | 0.000 | 6.381 eV |
| ▸ | S25 | A' | 0.044 | 6.412 eV |
| ▸ | S26 | A" | 0.000 | 6.426 eV |
| ▸ | S27 | A' | 0.034 | 6.498 eV |
| ▸ | S28 | A" | 0.000 | 6.541 eV |
| ▸ | S29 | A" | 0.000 | 6.646 eV |
| ▸ | S30 | A' | 0.016 | 6.665 eV |
| ▸ | S31 | A" | 0.000 | 6.700 eV |
| ▸ | S32 | A' | 0.092 | 6.762 eV |
| ▸ | S33 | A' | 0.003 | 6.787 eV |
| ▸ | S34 | A' | 0.116 | 6.876 eV |
| ▸ | S35 | A" | 0.000 | 6.890 eV |
| ▸ | S36 | A' | 0.119 | 6.984 eV |
| ▸ | S37 | A" | 0.000 | 7.004 eV |
| ▸ | S38 | A' | 0.080 | 7.024 eV |
| ▸ | S39 | A' | 0.042 | 7.104 eV |
| ▸ | S40 | A" | 0.001 | 7.166 eV |
| ▸ | S41 | A' | 0.034 | 7.194 eV |
| ▸ | S42 | A' | 0.122 | 7.263 eV |
| ▸ | S43 | A" | 0.001 | 7.275 eV |
| ▸ | S44 | A" | 0.002 | 7.369 eV |
| ▸ | S45 | A" | 0.002 | 7.376 eV |
| ▸ | S46 | A' | 0.020 | 7.383 eV |
| ▸ | S47 | A" | 0.001 | 7.490 eV |
| ▸ | S48 | A' | 0.032 | 7.496 eV |
| ▸ | S49 | A' | 0.021 | 7.542 eV |
| ▸ | S50 | A" | 0.000 | 7.596 eV |
| ▸ | S51 | A" | 0.001 | 7.623 eV |
| ▸ | S52 | A" | 0.001 | 7.627 eV |
| ▸ | S53 | A' | 0.073 | 7.628 eV |
| ▸ | S54 | A" | 0.001 | 7.640 eV |
| ▸ | S55 | A' | 0.281 | 7.677 eV |
| ▸ | S56 | A" | 0.000 | 7.687 eV |
| ▸ | S57 | A' | 0.075 | 7.750 eV |
| ▸ | S58 | A" | 0.001 | 7.777 eV |
| ▸ | S59 | A" | 0.002 | 7.821 eV |
| ▸ | S60 | A' | 0.003 | 7.839 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25102.17
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:27:02
Added 2026-09-10 21:30:44
Legacy ID None
System
Full Name Naphth[2,3-k]aceanthrylene
Short Name naphth(2,3-k)aceanthrylene
PubChem CID 13766941
Formula C24H14
Mass 302.4 u
Point Group Cs
Orientation xy
Aliases hexacyclo[15.6.1.0^{2,15}.0^{4,13}.0^{6,11}.0^{21,24}]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
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 |
|---|---|---|---|---|---|---|---|
| 1710 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix