TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.072 | 3.243 eV |
| ▸ | S2 | — | 0.004 | 3.557 eV |
| ▸ | S3 | — | 0.325 | 4.163 eV |
| ▸ | S4 | — | 0.461 | 4.249 eV |
| ▸ | S5 | — | 2.250 | 4.360 eV |
| ▸ | S6 | — | 0.238 | 4.486 eV |
| ▸ | S7 | — | 0.018 | 4.741 eV |
| ▸ | S8 | — | 0.028 | 4.833 eV |
| ▸ | S9 | — | 0.082 | 5.059 eV |
| ▸ | S10 | — | 0.038 | 5.133 eV |
| ▸ | S11 | — | 0.074 | 5.271 eV |
| ▸ | S12 | — | 0.149 | 5.338 eV |
| ▸ | S13 | — | 0.073 | 5.388 eV |
| ▸ | S14 | — | 0.356 | 5.504 eV |
| ▸ | S15 | — | 0.056 | 5.599 eV |
| ▸ | S16 | — | 0.116 | 5.711 eV |
| ▸ | S17 | — | 0.151 | 5.788 eV |
| ▸ | S18 | — | 0.032 | 5.937 eV |
| ▸ | S19 | — | 0.016 | 5.989 eV |
| ▸ | S20 | — | 0.177 | 6.034 eV |
| ▸ | S21 | — | 0.018 | 6.064 eV |
| ▸ | S22 | — | 0.197 | 6.099 eV |
| ▸ | S23 | — | 0.602 | 6.198 eV |
| ▸ | S24 | — | 0.117 | 6.233 eV |
| ▸ | S25 | — | 0.018 | 6.289 eV |
| ▸ | S26 | — | 0.058 | 6.352 eV |
| ▸ | S27 | — | 0.013 | 6.411 eV |
| ▸ | S28 | — | 0.172 | 6.513 eV |
| ▸ | S29 | — | 0.063 | 6.526 eV |
| ▸ | S30 | — | 0.060 | 6.535 eV |
| ▸ | S31 | — | 0.205 | 6.569 eV |
| ▸ | S32 | — | 0.017 | 6.626 eV |
| ▸ | S33 | — | 0.097 | 6.638 eV |
| ▸ | S34 | — | 0.004 | 6.703 eV |
| ▸ | S35 | — | 0.036 | 6.718 eV |
| ▸ | S36 | — | 0.211 | 6.764 eV |
| ▸ | S37 | — | 0.231 | 6.805 eV |
| ▸ | S38 | — | 0.072 | 6.840 eV |
| ▸ | S39 | — | 0.108 | 6.862 eV |
| ▸ | S40 | — | 0.110 | 6.883 eV |
| ▸ | S41 | — | 0.143 | 6.924 eV |
| ▸ | S42 | — | 0.102 | 6.929 eV |
| ▸ | S43 | — | 0.046 | 6.951 eV |
| ▸ | S44 | — | 0.030 | 6.967 eV |
| ▸ | S45 | — | 0.045 | 7.024 eV |
| ▸ | S46 | — | 0.005 | 7.090 eV |
| ▸ | S47 | — | 0.008 | 7.103 eV |
| ▸ | S48 | — | 0.015 | 7.191 eV |
| ▸ | S49 | — | 0.027 | 7.219 eV |
| ▸ | S50 | — | 0.023 | 7.238 eV |
| ▸ | S51 | — | 0.136 | 7.249 eV |
| ▸ | S52 | — | 0.011 | 7.286 eV |
| ▸ | S53 | — | 0.004 | 7.312 eV |
| ▸ | S54 | — | 0.001 | 7.333 eV |
| ▸ | S55 | — | 0.130 | 7.353 eV |
| ▸ | S56 | — | 0.101 | 7.374 eV |
| ▸ | S57 | — | 0.013 | 7.400 eV |
| ▸ | S58 | — | 0.029 | 7.406 eV |
| ▸ | S59 | — | 0.045 | 7.455 eV |
| ▸ | S60 | — | 0.036 | 7.464 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31389.74
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:39:16
Added 2026-09-14 08:41:20
Legacy ID None
System
Full Name Benzo[a]naphtho[1,2-j]tetracene
Short Name benzo[a]naphtho[1,2-j]tetracene
PubChem CID 13879649
Formula C30H18
Mass 378.5 u
Point Group C1
Orientation xy
Aliases heptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{5,10}.0^{20,29}.0^{21,26}]triaconta-1(18),2,4(13),5,7,9,11,14,16,19,21,23,25,27,29-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 |
|---|---|---|---|---|---|---|---|
| 2002 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix