TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3 | 0.016 | 4.010 eV |
| ▸ | S2 | B2 | 0.191 | 4.018 eV |
| ▸ | S3 | A | 0.000 | 4.326 eV |
| ▸ | S4 | B3 | 0.775 | 4.780 eV |
| ▸ | S5 | B3 | 0.367 | 4.869 eV |
| ▸ | S6 | B1 | 0.023 | 5.056 eV |
| ▸ | S7 | A | 0.000 | 5.082 eV |
| ▸ | S8 | B2 | 0.002 | 5.133 eV |
| ▸ | S9 | B1 | 0.005 | 5.165 eV |
| ▸ | S10 | B2 | 1.282 | 5.327 eV |
| ▸ | S11 | B3 | 0.029 | 5.525 eV |
| ▸ | S12 | B1 | 0.093 | 5.567 eV |
| ▸ | S13 | B1 | 0.193 | 5.803 eV |
| ▸ | S14 | B2 | 0.074 | 5.874 eV |
| ▸ | S15 | A | 0.000 | 5.955 eV |
| ▸ | S16 | A | 0.000 | 5.969 eV |
| ▸ | S17 | B1 | 0.005 | 6.040 eV |
| ▸ | S18 | B3 | 0.007 | 6.146 eV |
| ▸ | S19 | B2 | 0.000 | 6.172 eV |
| ▸ | S20 | B1 | 0.000 | 6.281 eV |
| ▸ | S21 | B2 | 0.075 | 6.347 eV |
| ▸ | S22 | A | 0.000 | 6.371 eV |
| ▸ | S23 | B2 | 0.107 | 6.504 eV |
| ▸ | S24 | B1 | 0.010 | 6.602 eV |
| ▸ | S25 | A | 0.000 | 6.622 eV |
| ▸ | S26 | B2 | 0.070 | 6.743 eV |
| ▸ | S27 | B1 | 0.035 | 6.804 eV |
| ▸ | S28 | B1 | 0.012 | 6.879 eV |
| ▸ | S29 | B3 | 0.619 | 6.905 eV |
| ▸ | S30 | B3 | 0.161 | 6.925 eV |
| ▸ | S31 | B2 | 1.024 | 6.941 eV |
| ▸ | S32 | B3 | 0.318 | 6.975 eV |
| ▸ | S33 | B1 | 0.000 | 7.011 eV |
| ▸ | S34 | A | 0.000 | 7.014 eV |
| ▸ | S35 | B2 | 0.048 | 7.088 eV |
| ▸ | S36 | A | 0.000 | 7.096 eV |
| ▸ | S37 | B1 | 0.001 | 7.143 eV |
| ▸ | S38 | B3 | 0.010 | 7.151 eV |
| ▸ | S39 | B3 | 0.002 | 7.196 eV |
| ▸ | S40 | B2 | 0.000 | 7.230 eV |
| ▸ | S41 | B1 | 0.050 | 7.292 eV |
| ▸ | S42 | B3 | 0.328 | 7.324 eV |
| ▸ | S43 | B3 | 0.009 | 7.346 eV |
| ▸ | S44 | A | 0.000 | 7.351 eV |
| ▸ | S45 | B2 | 0.319 | 7.386 eV |
| ▸ | S46 | A | 0.000 | 7.422 eV |
| ▸ | S47 | B2 | 0.477 | 7.426 eV |
| ▸ | S48 | A | 0.000 | 7.471 eV |
| ▸ | S49 | B1 | 0.010 | 7.495 eV |
| ▸ | S50 | B1 | 0.041 | 7.518 eV |
| ▸ | S51 | A | 0.000 | 7.519 eV |
| ▸ | S52 | B3 | 0.040 | 7.525 eV |
| ▸ | S53 | B2 | 0.086 | 7.569 eV |
| ▸ | S54 | B3 | 0.038 | 7.576 eV |
| ▸ | S55 | A | 0.000 | 7.586 eV |
| ▸ | S56 | B1 | 0.015 | 7.600 eV |
| ▸ | S57 | A | 0.000 | 7.616 eV |
| ▸ | S58 | B2 | 0.006 | 7.682 eV |
| ▸ | S59 | B3 | 0.099 | 7.708 eV |
| ▸ | S60 | B2 | 0.142 | 7.721 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27209.58
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:13:34
Added 2026-09-10 21:19:17
Legacy ID None
System
Full Name Dibenzo[g,p]chrysene
Short Name dibenzo(g,p)chrysene
PubChem CID 67449
Formula C26H16
Mass 328.4 u
Point Group D2
Orientation xy
Aliases
Dibenzo[a,c]triphenylene
hexacyclo[12.12.0.0^{2,7}.0^{8,13}.0^{15,20}.0^{21,26}]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene
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 |
|---|---|---|---|---|---|---|---|
| 1662 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix