TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.115 | 3.143 eV |
| ▸ | S2 | A' | 0.001 | 3.673 eV |
| ▸ | S3 | A' | 0.085 | 4.157 eV |
| ▸ | S4 | A' | 0.081 | 4.228 eV |
| ▸ | S5 | A' | 0.061 | 4.577 eV |
| ▸ | S6 | A' | 3.579 | 4.699 eV |
| ▸ | S7 | A' | 0.048 | 4.907 eV |
| ▸ | S8 | A' | 0.009 | 5.019 eV |
| ▸ | S9 | A' | 0.117 | 5.287 eV |
| ▸ | S10 | A' | 0.976 | 5.329 eV |
| ▸ | S11 | A' | 0.153 | 5.559 eV |
| ▸ | S12 | A' | 0.262 | 5.618 eV |
| ▸ | S13 | A' | 0.007 | 5.693 eV |
| ▸ | S14 | A' | 0.051 | 5.767 eV |
| ▸ | S15 | A' | 0.046 | 5.816 eV |
| ▸ | S16 | A' | 0.023 | 5.918 eV |
| ▸ | S17 | A' | 0.131 | 6.087 eV |
| ▸ | S18 | A' | 0.005 | 6.139 eV |
| ▸ | S19 | A" | 0.000 | 6.199 eV |
| ▸ | S20 | A' | 0.231 | 6.281 eV |
| ▸ | S21 | A" | 0.000 | 6.306 eV |
| ▸ | S22 | A' | 0.043 | 6.328 eV |
| ▸ | S23 | A' | 0.011 | 6.504 eV |
| ▸ | S24 | A" | 0.000 | 6.508 eV |
| ▸ | S25 | A' | 0.009 | 6.561 eV |
| ▸ | S26 | A" | 0.000 | 6.585 eV |
| ▸ | S27 | A" | 0.000 | 6.613 eV |
| ▸ | S28 | A' | 0.016 | 6.671 eV |
| ▸ | S29 | A" | 0.000 | 6.735 eV |
| ▸ | S30 | A' | 0.034 | 6.749 eV |
| ▸ | S31 | A' | 0.016 | 6.803 eV |
| ▸ | S32 | A" | 0.000 | 6.827 eV |
| ▸ | S33 | A' | 0.157 | 6.855 eV |
| ▸ | S34 | A' | 0.176 | 6.892 eV |
| ▸ | S35 | A' | 0.198 | 6.970 eV |
| ▸ | S36 | A" | 0.000 | 7.009 eV |
| ▸ | S37 | A" | 0.001 | 7.032 eV |
| ▸ | S38 | A' | 0.004 | 7.038 eV |
| ▸ | S39 | A" | 0.000 | 7.149 eV |
| ▸ | S40 | A' | 0.033 | 7.166 eV |
| ▸ | S41 | A' | 0.091 | 7.189 eV |
| ▸ | S42 | A" | 0.000 | 7.246 eV |
| ▸ | S43 | A' | 0.017 | 7.286 eV |
| ▸ | S44 | A" | 0.000 | 7.324 eV |
| ▸ | S45 | A" | 0.000 | 7.355 eV |
| ▸ | S46 | A' | 0.023 | 7.373 eV |
| ▸ | S47 | A" | 0.001 | 7.452 eV |
| ▸ | S48 | A' | 0.152 | 7.455 eV |
| ▸ | S49 | A" | 0.003 | 7.526 eV |
| ▸ | S50 | A' | 0.006 | 7.547 eV |
| ▸ | S51 | A' | 0.186 | 7.580 eV |
| ▸ | S52 | A" | 0.000 | 7.582 eV |
| ▸ | S53 | A" | 0.001 | 7.615 eV |
| ▸ | S54 | A' | 0.013 | 7.638 eV |
| ▸ | S55 | A' | 0.124 | 7.684 eV |
| ▸ | S56 | A" | 0.000 | 7.710 eV |
| ▸ | S57 | A" | 0.000 | 7.717 eV |
| ▸ | S58 | A' | 0.052 | 7.756 eV |
| ▸ | S59 | A" | 0.004 | 7.770 eV |
| ▸ | S60 | A" | 0.000 | 7.773 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27209.64
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:55:56
Added 2026-09-10 21:32:14
Legacy ID None
System
Full Name Naphtho[2,1-a]tetracene
Short Name naphtho(2,1-a)naphthacene
PubChem CID 123039
Formula C26H16
Mass 328.4 u
Point Group Cs
Orientation xy
Aliases
hexacyclo[12.12.0.0^{2,11}.0^{5,10}.0^{16,25}.0^{18,23}]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene
Naphtho[2,1-a]naphthacene
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 |
|---|---|---|---|---|---|---|---|
| 1715 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix