TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.105 | 3.288 eV |
| ▸ | S2 | A' | 0.001 | 3.615 eV |
| ▸ | S3 | A' | 0.007 | 4.180 eV |
| ▸ | S4 | A' | 0.244 | 4.272 eV |
| ▸ | S5 | A' | 3.925 | 4.459 eV |
| ▸ | S6 | A' | 0.014 | 4.587 eV |
| ▸ | S7 | A' | 0.001 | 4.725 eV |
| ▸ | S8 | A' | 0.199 | 4.893 eV |
| ▸ | S9 | A' | 0.038 | 5.096 eV |
| ▸ | S10 | A' | 0.048 | 5.249 eV |
| ▸ | S11 | A' | 0.170 | 5.262 eV |
| ▸ | S12 | A' | 0.370 | 5.356 eV |
| ▸ | S13 | A' | 0.247 | 5.449 eV |
| ▸ | S14 | A' | 0.040 | 5.516 eV |
| ▸ | S15 | A' | 0.250 | 5.699 eV |
| ▸ | S16 | A' | 0.279 | 5.782 eV |
| ▸ | S17 | A' | 0.076 | 5.805 eV |
| ▸ | S18 | A' | 0.013 | 5.837 eV |
| ▸ | S19 | A' | 0.049 | 5.910 eV |
| ▸ | S20 | A' | 0.009 | 6.088 eV |
| ▸ | S21 | A' | 0.045 | 6.181 eV |
| ▸ | S22 | A' | 0.006 | 6.242 eV |
| ▸ | S23 | A" | 0.000 | 6.280 eV |
| ▸ | S24 | A' | 0.071 | 6.287 eV |
| ▸ | S25 | A' | 0.096 | 6.322 eV |
| ▸ | S26 | A" | 0.000 | 6.368 eV |
| ▸ | S27 | A' | 0.016 | 6.402 eV |
| ▸ | S28 | A' | 0.060 | 6.476 eV |
| ▸ | S29 | A' | 0.022 | 6.525 eV |
| ▸ | S30 | A' | 0.109 | 6.596 eV |
| ▸ | S31 | A' | 0.067 | 6.619 eV |
| ▸ | S32 | A" | 0.000 | 6.629 eV |
| ▸ | S33 | A" | 0.000 | 6.650 eV |
| ▸ | S34 | A" | 0.000 | 6.659 eV |
| ▸ | S35 | A' | 0.120 | 6.726 eV |
| ▸ | S36 | A' | 0.110 | 6.769 eV |
| ▸ | S37 | A' | 0.119 | 6.819 eV |
| ▸ | S38 | A" | 0.000 | 6.826 eV |
| ▸ | S39 | A" | 0.000 | 6.922 eV |
| ▸ | S40 | A' | 0.031 | 6.945 eV |
| ▸ | S41 | A' | 0.027 | 6.992 eV |
| ▸ | S42 | A' | 0.008 | 7.066 eV |
| ▸ | S43 | A" | 0.000 | 7.075 eV |
| ▸ | S44 | A" | 0.002 | 7.108 eV |
| ▸ | S45 | A' | 0.031 | 7.115 eV |
| ▸ | S46 | A" | 0.000 | 7.139 eV |
| ▸ | S47 | A' | 0.043 | 7.168 eV |
| ▸ | S48 | A' | 0.265 | 7.185 eV |
| ▸ | S49 | A' | 0.204 | 7.235 eV |
| ▸ | S50 | A" | 0.000 | 7.245 eV |
| ▸ | S51 | A" | 0.000 | 7.256 eV |
| ▸ | S52 | A' | 0.157 | 7.285 eV |
| ▸ | S53 | A' | 0.231 | 7.333 eV |
| ▸ | S54 | A" | 0.000 | 7.335 eV |
| ▸ | S55 | A" | 0.002 | 7.345 eV |
| ▸ | S56 | A' | 0.039 | 7.430 eV |
| ▸ | S57 | A" | 0.003 | 7.472 eV |
| ▸ | S58 | A' | 0.036 | 7.480 eV |
| ▸ | S59 | A' | 0.005 | 7.501 eV |
| ▸ | S60 | A" | 0.000 | 7.505 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31389.97
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:31:04
Added 2026-09-14 08:42:55
Legacy ID None
System
Full Name Benzo[a]naphtho[2,1-j]tetracene
Short Name benzo[a]naphtho[2,1-j]tetracene
PubChem CID 13879653
Formula C30H18
Mass 378.5 u
Point Group Cs
Orientation xy
Aliases heptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{7,12}.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 |
|---|---|---|---|---|---|---|---|
| 2005 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix