TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.000 | 3.882 eV |
| ▸ | S2 | — | 0.160 | 3.994 eV |
| ▸ | S3 | — | 0.008 | 4.384 eV |
| ▸ | S4 | — | 0.591 | 4.619 eV |
| ▸ | S5 | — | 0.022 | 4.789 eV |
| ▸ | S6 | — | 1.051 | 4.849 eV |
| ▸ | S7 | — | 0.304 | 5.089 eV |
| ▸ | S8 | — | 0.305 | 5.220 eV |
| ▸ | S9 | — | 0.166 | 5.266 eV |
| ▸ | S10 | — | 0.171 | 5.446 eV |
| ▸ | S11 | — | 0.049 | 5.497 eV |
| ▸ | S12 | — | 0.065 | 5.600 eV |
| ▸ | S13 | — | 0.024 | 5.682 eV |
| ▸ | S14 | — | 0.096 | 5.701 eV |
| ▸ | S15 | — | 0.024 | 5.740 eV |
| ▸ | S16 | — | 0.045 | 5.953 eV |
| ▸ | S17 | — | 0.085 | 6.066 eV |
| ▸ | S18 | — | 0.038 | 6.094 eV |
| ▸ | S19 | — | 0.143 | 6.232 eV |
| ▸ | S20 | — | 0.092 | 6.250 eV |
| ▸ | S21 | — | 0.031 | 6.348 eV |
| ▸ | S22 | — | 0.147 | 6.506 eV |
| ▸ | S23 | — | 0.563 | 6.572 eV |
| ▸ | S24 | — | 0.075 | 6.627 eV |
| ▸ | S25 | — | 0.312 | 6.645 eV |
| ▸ | S26 | — | 0.185 | 6.677 eV |
| ▸ | S27 | — | 0.092 | 6.709 eV |
| ▸ | S28 | — | 0.011 | 6.756 eV |
| ▸ | S29 | — | 0.060 | 6.820 eV |
| ▸ | S30 | — | 0.092 | 6.881 eV |
| ▸ | S31 | — | 0.008 | 6.926 eV |
| ▸ | S32 | — | 0.280 | 6.959 eV |
| ▸ | S33 | — | 0.087 | 7.005 eV |
| ▸ | S34 | — | 0.082 | 7.030 eV |
| ▸ | S35 | — | 0.092 | 7.060 eV |
| ▸ | S36 | — | 0.100 | 7.072 eV |
| ▸ | S37 | — | 0.141 | 7.109 eV |
| ▸ | S38 | — | 0.022 | 7.134 eV |
| ▸ | S39 | — | 0.040 | 7.182 eV |
| ▸ | S40 | — | 0.058 | 7.191 eV |
| ▸ | S41 | — | 0.041 | 7.204 eV |
| ▸ | S42 | — | 0.037 | 7.226 eV |
| ▸ | S43 | — | 0.095 | 7.261 eV |
| ▸ | S44 | — | 0.026 | 7.310 eV |
| ▸ | S45 | — | 0.059 | 7.339 eV |
| ▸ | S46 | — | 0.102 | 7.342 eV |
| ▸ | S47 | — | 0.032 | 7.394 eV |
| ▸ | S48 | — | 0.024 | 7.430 eV |
| ▸ | S49 | — | 0.113 | 7.452 eV |
| ▸ | S50 | — | 0.008 | 7.477 eV |
| ▸ | S51 | — | 0.078 | 7.530 eV |
| ▸ | S52 | — | 0.018 | 7.554 eV |
| ▸ | S53 | — | 0.047 | 7.565 eV |
| ▸ | S54 | — | 0.033 | 7.593 eV |
| ▸ | S55 | — | 0.010 | 7.612 eV |
| ▸ | S56 | — | 0.022 | 7.654 eV |
| ▸ | S57 | — | 0.011 | 7.670 eV |
| ▸ | S58 | — | 0.077 | 7.689 eV |
| ▸ | S59 | — | 0.057 | 7.726 eV |
| ▸ | S60 | — | 0.126 | 7.728 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27209.46
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:14:54
Added 2026-09-10 21:17:43
Legacy ID None
System
Full Name Dibenzo[c,p]chrysene
Short Name dibenzo(c,p)chrysene
PubChem CID 6451344
Formula C26H16
Mass 328.4 u
Point Group C1
Orientation xy
Aliases
DB(c,p)C
hexacyclo[16.8.0.0^{2,11}.0^{3,8}.0^{12,17}.0^{19,24}]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-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 |
|---|---|---|---|---|---|---|---|
| 1657 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix