TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.843 | 2.847 eV |
| ▸ | S2 | — | 0.004 | 3.456 eV |
| ▸ | S3 | — | 0.018 | 3.985 eV |
| ▸ | S4 | — | 0.033 | 4.074 eV |
| ▸ | S5 | — | 0.061 | 4.191 eV |
| ▸ | S6 | — | 0.264 | 4.203 eV |
| ▸ | S7 | — | 0.148 | 4.302 eV |
| ▸ | S8 | — | 0.098 | 4.357 eV |
| ▸ | S9 | — | 0.047 | 4.541 eV |
| ▸ | S10 | — | 0.012 | 4.637 eV |
| ▸ | S11 | — | 0.006 | 4.764 eV |
| ▸ | S12 | — | 0.257 | 4.859 eV |
| ▸ | S13 | — | 0.011 | 4.959 eV |
| ▸ | S14 | — | 0.069 | 5.037 eV |
| ▸ | S15 | — | 0.020 | 5.200 eV |
| ▸ | S16 | — | 0.486 | 5.211 eV |
| ▸ | S17 | — | 0.199 | 5.375 eV |
| ▸ | S18 | — | 0.033 | 5.485 eV |
| ▸ | S19 | — | 0.020 | 5.572 eV |
| ▸ | S20 | — | 0.140 | 5.630 eV |
| ▸ | S21 | — | 0.145 | 5.704 eV |
| ▸ | S22 | — | 0.623 | 5.784 eV |
| ▸ | S23 | — | 0.072 | 5.820 eV |
| ▸ | S24 | — | 0.026 | 5.874 eV |
| ▸ | S25 | — | 0.069 | 5.971 eV |
| ▸ | S26 | — | 0.021 | 6.001 eV |
| ▸ | S27 | — | 0.026 | 6.024 eV |
| ▸ | S28 | — | 0.124 | 6.056 eV |
| ▸ | S29 | — | 0.015 | 6.122 eV |
| ▸ | S30 | — | 0.007 | 6.181 eV |
| ▸ | S31 | — | 0.031 | 6.199 eV |
| ▸ | S32 | — | 0.002 | 6.228 eV |
| ▸ | S33 | — | 0.036 | 6.250 eV |
| ▸ | S34 | — | 0.318 | 6.300 eV |
| ▸ | S35 | — | 0.521 | 6.372 eV |
| ▸ | S36 | — | 0.021 | 6.408 eV |
| ▸ | S37 | — | 0.059 | 6.417 eV |
| ▸ | S38 | — | 0.095 | 6.443 eV |
| ▸ | S39 | — | 0.119 | 6.491 eV |
| ▸ | S40 | — | 0.005 | 6.505 eV |
| ▸ | S41 | — | 0.004 | 6.552 eV |
| ▸ | S42 | — | 0.105 | 6.573 eV |
| ▸ | S43 | — | 0.218 | 6.593 eV |
| ▸ | S44 | — | 0.092 | 6.636 eV |
| ▸ | S45 | — | 0.030 | 6.653 eV |
| ▸ | S46 | — | 0.007 | 6.682 eV |
| ▸ | S47 | — | 0.024 | 6.714 eV |
| ▸ | S48 | — | 0.125 | 6.733 eV |
| ▸ | S49 | — | 0.078 | 6.757 eV |
| ▸ | S50 | — | 0.217 | 6.785 eV |
| ▸ | S51 | — | 0.049 | 6.788 eV |
| ▸ | S52 | — | 0.134 | 6.854 eV |
| ▸ | S53 | — | 0.075 | 6.866 eV |
| ▸ | S54 | — | 0.536 | 6.900 eV |
| ▸ | S55 | — | 0.002 | 6.910 eV |
| ▸ | S56 | — | 0.333 | 6.963 eV |
| ▸ | S57 | — | 0.180 | 6.977 eV |
| ▸ | S58 | — | 0.083 | 7.009 eV |
| ▸ | S59 | — | 1.051 | 7.035 eV |
| ▸ | S60 | — | 0.193 | 7.044 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35537.69
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 10:05:16
Added 2026-09-14 07:53:29
Legacy ID None
System
Full Name Dibenzo[a,cd]naphtho[1,8-jk]perylene
Short Name CID21083005
PubChem CID 21083005
Formula C34H18
Mass 426.5 u
Point Group C1
Orientation xy
Aliases nonacyclo[18.10.2.1^{2,6}.1^{7,11}.0^{17,31}.0^{24,32}.0^{25,30}.0^{15,33}.0^{16,34}]tetratriaconta-1(31),2,4,6(34),7,9,11(33),12,14,16,18,20(32),21,23,25,27,29-heptadecaene
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 |
|---|---|---|---|---|---|---|---|
| 1899 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix