TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.091 | 3.292 eV |
| ▸ | S2 | A' | 0.003 | 3.606 eV |
| ▸ | S3 | A' | 0.593 | 4.198 eV |
| ▸ | S4 | A' | 0.057 | 4.246 eV |
| ▸ | S5 | A' | 0.811 | 4.507 eV |
| ▸ | S6 | A' | 2.597 | 4.521 eV |
| ▸ | S7 | A' | 0.014 | 4.838 eV |
| ▸ | S8 | A' | 0.264 | 4.870 eV |
| ▸ | S9 | A' | 0.000 | 5.023 eV |
| ▸ | S10 | A' | 0.170 | 5.141 eV |
| ▸ | S11 | A' | 0.063 | 5.272 eV |
| ▸ | S12 | A' | 0.313 | 5.421 eV |
| ▸ | S13 | A' | 0.017 | 5.505 eV |
| ▸ | S14 | A' | 0.197 | 5.587 eV |
| ▸ | S15 | A' | 0.016 | 5.681 eV |
| ▸ | S16 | A' | 0.226 | 5.713 eV |
| ▸ | S17 | A' | 0.239 | 5.766 eV |
| ▸ | S18 | A' | 0.009 | 5.864 eV |
| ▸ | S19 | A' | 0.195 | 5.948 eV |
| ▸ | S20 | A' | 0.012 | 6.081 eV |
| ▸ | S21 | A' | 0.025 | 6.148 eV |
| ▸ | S22 | A' | 0.289 | 6.234 eV |
| ▸ | S23 | A' | 0.103 | 6.282 eV |
| ▸ | S24 | A" | 0.000 | 6.291 eV |
| ▸ | S25 | A' | 0.146 | 6.317 eV |
| ▸ | S26 | A" | 0.000 | 6.350 eV |
| ▸ | S27 | A' | 0.068 | 6.406 eV |
| ▸ | S28 | A' | 0.150 | 6.441 eV |
| ▸ | S29 | A' | 0.049 | 6.546 eV |
| ▸ | S30 | A" | 0.000 | 6.553 eV |
| ▸ | S31 | A' | 0.018 | 6.597 eV |
| ▸ | S32 | A' | 0.055 | 6.610 eV |
| ▸ | S33 | A" | 0.000 | 6.666 eV |
| ▸ | S34 | A' | 0.113 | 6.730 eV |
| ▸ | S35 | A" | 0.000 | 6.739 eV |
| ▸ | S36 | A' | 0.186 | 6.779 eV |
| ▸ | S37 | A" | 0.001 | 6.798 eV |
| ▸ | S38 | A' | 0.250 | 6.878 eV |
| ▸ | S39 | A' | 0.039 | 6.919 eV |
| ▸ | S40 | A' | 0.000 | 6.959 eV |
| ▸ | S41 | A" | 0.000 | 7.024 eV |
| ▸ | S42 | A" | 0.002 | 7.032 eV |
| ▸ | S43 | A" | 0.000 | 7.051 eV |
| ▸ | S44 | A' | 0.064 | 7.083 eV |
| ▸ | S45 | A' | 0.019 | 7.102 eV |
| ▸ | S46 | A' | 0.094 | 7.129 eV |
| ▸ | S47 | A" | 0.001 | 7.185 eV |
| ▸ | S48 | A' | 0.143 | 7.206 eV |
| ▸ | S49 | A' | 0.105 | 7.230 eV |
| ▸ | S50 | A" | 0.000 | 7.253 eV |
| ▸ | S51 | A' | 0.034 | 7.284 eV |
| ▸ | S52 | A" | 0.000 | 7.307 eV |
| ▸ | S53 | A" | 0.001 | 7.312 eV |
| ▸ | S54 | A' | 0.019 | 7.331 eV |
| ▸ | S55 | A" | 0.000 | 7.345 eV |
| ▸ | S56 | A" | 0.003 | 7.355 eV |
| ▸ | S57 | A' | 0.064 | 7.381 eV |
| ▸ | S58 | A' | 0.039 | 7.385 eV |
| ▸ | S59 | A" | 0.000 | 7.418 eV |
| ▸ | S60 | A' | 0.029 | 7.475 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31390.00
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:25:51
Added 2026-09-14 08:41:48
Legacy ID None
System
Full Name Benzo[a]naphtho[1,2-l]tetracene
Short Name benzo[a]naphtho[1,2-l]tetracene
PubChem CID 13879652
Formula C30H18
Mass 378.5 u
Point Group Cs
Orientation yx
Aliases heptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{7,12}.0^{20,29}.0^{23,28}]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 |
|---|---|---|---|---|---|---|---|
| 2003 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix