TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.000 | 3.491 eV |
| ▸ | S2 | A" | 0.005 | 3.522 eV |
| ▸ | S3 | A' | 0.450 | 3.988 eV |
| ▸ | S4 | A" | 0.379 | 4.078 eV |
| ▸ | S5 | A" | 0.195 | 4.201 eV |
| ▸ | S6 | A' | 0.025 | 4.249 eV |
| ▸ | S7 | A" | 0.481 | 4.487 eV |
| ▸ | S8 | A' | 0.083 | 4.534 eV |
| ▸ | S9 | A" | 0.114 | 4.778 eV |
| ▸ | S10 | A' | 0.600 | 4.852 eV |
| ▸ | S11 | A" | 0.613 | 4.854 eV |
| ▸ | S12 | A' | 0.256 | 4.895 eV |
| ▸ | S13 | A" | 0.013 | 5.022 eV |
| ▸ | S14 | A' | 0.409 | 5.194 eV |
| ▸ | S15 | A' | 0.321 | 5.294 eV |
| ▸ | S16 | A" | 0.012 | 5.299 eV |
| ▸ | S17 | A" | 0.017 | 5.329 eV |
| ▸ | S18 | A' | 0.046 | 5.360 eV |
| ▸ | S19 | A' | 0.131 | 5.462 eV |
| ▸ | S20 | A" | 0.218 | 5.521 eV |
| ▸ | S21 | A' | 0.639 | 5.602 eV |
| ▸ | S22 | A" | 0.134 | 5.620 eV |
| ▸ | S23 | A' | 0.207 | 5.703 eV |
| ▸ | S24 | A" | 0.112 | 5.727 eV |
| ▸ | S25 | A" | 0.000 | 5.808 eV |
| ▸ | S26 | A" | 0.010 | 5.847 eV |
| ▸ | S27 | A' | 0.137 | 5.925 eV |
| ▸ | S28 | A" | 0.146 | 5.966 eV |
| ▸ | S29 | A" | 0.073 | 6.059 eV |
| ▸ | S30 | A' | 0.011 | 6.063 eV |
| ▸ | S31 | A" | 0.230 | 6.219 eV |
| ▸ | S32 | A' | 0.019 | 6.230 eV |
| ▸ | S33 | A' | 0.473 | 6.275 eV |
| ▸ | S34 | A' | 0.213 | 6.333 eV |
| ▸ | S35 | A" | 0.017 | 6.358 eV |
| ▸ | S36 | A' | 0.261 | 6.366 eV |
| ▸ | S37 | A" | 0.068 | 6.383 eV |
| ▸ | S38 | A' | 0.166 | 6.455 eV |
| ▸ | S39 | A" | 0.120 | 6.476 eV |
| ▸ | S40 | A' | 0.031 | 6.480 eV |
| ▸ | S41 | A" | 0.070 | 6.558 eV |
| ▸ | S42 | A' | 0.215 | 6.574 eV |
| ▸ | S43 | A" | 0.002 | 6.581 eV |
| ▸ | S44 | A" | 0.026 | 6.587 eV |
| ▸ | S45 | A' | 0.360 | 6.637 eV |
| ▸ | S46 | A" | 0.023 | 6.706 eV |
| ▸ | S47 | A' | 0.107 | 6.715 eV |
| ▸ | S48 | A' | 0.082 | 6.752 eV |
| ▸ | S49 | A" | 0.166 | 6.769 eV |
| ▸ | S50 | A' | 0.013 | 6.777 eV |
| ▸ | S51 | A" | 0.361 | 6.800 eV |
| ▸ | S52 | A" | 0.025 | 6.814 eV |
| ▸ | S53 | A' | 0.024 | 6.819 eV |
| ▸ | S54 | A" | 0.054 | 6.839 eV |
| ▸ | S55 | A' | 0.069 | 6.850 eV |
| ▸ | S56 | A' | 0.037 | 6.896 eV |
| ▸ | S57 | A" | 0.018 | 6.900 eV |
| ▸ | S58 | A' | 0.039 | 6.919 eV |
| ▸ | S59 | A" | 0.089 | 6.929 eV |
| ▸ | S60 | A' | 0.190 | 6.954 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37643.90
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 13:22:33
Added 2026-09-14 08:01:06
Legacy ID None
System
Full Name Dinaphtho(3,2,1-FG:1',2',3'-ST)pentacene
Short Name CID35840
PubChem CID 35840
Formula C36H20
Mass 452.6 u
Point Group Cs
Orientation xy
Aliases
Dinaphtho[3,2,1-fg:1',2',3'-st]pentacene
nonacyclo[18.14.2.0^{2,11}.0^{4,9}.0^{12,36}.0^{13,18}.0^{21,26}.0^{27,35}.0^{29,34}]hexatriaconta-1(35),2,4,6,8,10,12(36),13,15,17,19,21,23,25,27,29,31,33-octadecaene
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 |
|---|---|---|---|---|---|---|---|
| 1913 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix