TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3u | 0.023 | 4.009 eV |
| ▸ | S2 | B2u | 0.009 | 4.190 eV |
| ▸ | S3 | Ag | 0.000 | 4.585 eV |
| ▸ | S4 | B3u | 1.005 | 4.595 eV |
| ▸ | S5 | B2u | 0.002 | 4.654 eV |
| ▸ | S6 | B1g | 0.000 | 4.728 eV |
| ▸ | S7 | B3u | 1.434 | 4.850 eV |
| ▸ | S8 | B1g | 0.000 | 4.909 eV |
| ▸ | S9 | B2u | 0.440 | 5.129 eV |
| ▸ | S10 | B2u | 1.062 | 5.350 eV |
| ▸ | S11 | Ag | 0.000 | 5.484 eV |
| ▸ | S12 | B1g | 0.000 | 5.554 eV |
| ▸ | S13 | B3u | 0.091 | 5.585 eV |
| ▸ | S14 | B2u | 0.261 | 5.654 eV |
| ▸ | S15 | Ag | 0.000 | 5.810 eV |
| ▸ | S16 | B1g | 0.000 | 5.862 eV |
| ▸ | S17 | Ag | 0.000 | 5.921 eV |
| ▸ | S18 | B1g | 0.000 | 5.938 eV |
| ▸ | S19 | B1g | 0.000 | 6.112 eV |
| ▸ | S20 | Ag | 0.000 | 6.134 eV |
| ▸ | S21 | B3u | 0.002 | 6.199 eV |
| ▸ | S22 | B1g | 0.000 | 6.233 eV |
| ▸ | S23 | B2u | 0.083 | 6.245 eV |
| ▸ | S24 | Ag | 0.000 | 6.402 eV |
| ▸ | S25 | B1g | 0.000 | 6.461 eV |
| ▸ | S26 | Ag | 0.000 | 6.496 eV |
| ▸ | S27 | B2u | 0.041 | 6.577 eV |
| ▸ | S28 | B3u | 0.128 | 6.638 eV |
| ▸ | S29 | B3u | 0.416 | 6.747 eV |
| ▸ | S30 | B1g | 0.000 | 6.759 eV |
| ▸ | S31 | B1u | 0.001 | 6.808 eV |
| ▸ | S32 | B2u | 0.017 | 6.815 eV |
| ▸ | S33 | B2u | 0.195 | 6.893 eV |
| ▸ | S34 | B3u | 0.009 | 6.930 eV |
| ▸ | S35 | B1u | 0.003 | 6.947 eV |
| ▸ | S36 | Au | 0.000 | 6.947 eV |
| ▸ | S37 | Ag | 0.000 | 6.981 eV |
| ▸ | S38 | B2u | 0.011 | 7.000 eV |
| ▸ | S39 | Au | 0.000 | 7.028 eV |
| ▸ | S40 | Au | 0.000 | 7.045 eV |
| ▸ | S41 | B3u | 0.427 | 7.062 eV |
| ▸ | S42 | B3g | 0.000 | 7.065 eV |
| ▸ | S43 | B1g | 0.000 | 7.083 eV |
| ▸ | S44 | B2u | 0.203 | 7.093 eV |
| ▸ | S45 | B3u | 0.485 | 7.121 eV |
| ▸ | S46 | B2g | 0.000 | 7.137 eV |
| ▸ | S47 | Ag | 0.000 | 7.151 eV |
| ▸ | S48 | B1g | 0.000 | 7.159 eV |
| ▸ | S49 | B1u | 0.003 | 7.181 eV |
| ▸ | S50 | B3g | 0.000 | 7.231 eV |
| ▸ | S51 | B1g | 0.000 | 7.280 eV |
| ▸ | S52 | B2u | 1.782 | 7.285 eV |
| ▸ | S53 | Au | 0.000 | 7.288 eV |
| ▸ | S54 | Ag | 0.000 | 7.296 eV |
| ▸ | S55 | B2g | 0.000 | 7.328 eV |
| ▸ | S56 | B1u | 0.003 | 7.352 eV |
| ▸ | S57 | Ag | 0.000 | 7.368 eV |
| ▸ | S58 | Au | 0.000 | 7.397 eV |
| ▸ | S59 | B3u | 0.012 | 7.418 eV |
| ▸ | S60 | B3g | 0.000 | 7.420 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31390.32
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:31:50
Added 2026-09-14 09:14:53
Legacy ID None
System
Full Name Tribenzo[f,k,m]tetraphene
Short Name tetrabenz(a,c,h,j)anthracene
PubChem CID 136036
Formula C30H18
Mass 378.5 u
Point Group D2h
Orientation xy
Aliases
heptacyclo[16.12.0.0^{3,16}.0^{4,9}.0^{10,15}.0^{19,24}.0^{25,30}]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene
Tetrabenz[a,c,h,j]anthracene
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 |
|---|---|---|---|---|---|---|---|
| 2072 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix