TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.236 | 2.784 eV |
| ▸ | S2 | A' | 0.001 | 3.409 eV |
| ▸ | S3 | A' | 0.392 | 3.755 eV |
| ▸ | S4 | A' | 0.064 | 4.014 eV |
| ▸ | S5 | A' | 0.032 | 4.250 eV |
| ▸ | S6 | A' | 2.366 | 4.550 eV |
| ▸ | S7 | A' | 0.939 | 4.600 eV |
| ▸ | S8 | A' | 0.226 | 4.807 eV |
| ▸ | S9 | A' | 0.187 | 4.887 eV |
| ▸ | S10 | A' | 0.124 | 4.924 eV |
| ▸ | S11 | A' | 0.398 | 5.125 eV |
| ▸ | S12 | A' | 0.005 | 5.391 eV |
| ▸ | S13 | A' | 0.093 | 5.497 eV |
| ▸ | S14 | A' | 0.423 | 5.591 eV |
| ▸ | S15 | A' | 0.319 | 5.629 eV |
| ▸ | S16 | A' | 0.008 | 5.632 eV |
| ▸ | S17 | A' | 0.078 | 5.731 eV |
| ▸ | S18 | A' | 0.003 | 5.843 eV |
| ▸ | S19 | A' | 0.206 | 5.938 eV |
| ▸ | S20 | A" | 0.000 | 6.034 eV |
| ▸ | S21 | A' | 0.301 | 6.111 eV |
| ▸ | S22 | A" | 0.000 | 6.156 eV |
| ▸ | S23 | A' | 0.043 | 6.237 eV |
| ▸ | S24 | A' | 0.084 | 6.283 eV |
| ▸ | S25 | A" | 0.000 | 6.310 eV |
| ▸ | S26 | A' | 0.038 | 6.353 eV |
| ▸ | S27 | A" | 0.000 | 6.379 eV |
| ▸ | S28 | A" | 0.000 | 6.395 eV |
| ▸ | S29 | A' | 0.011 | 6.413 eV |
| ▸ | S30 | A' | 0.028 | 6.450 eV |
| ▸ | S31 | A" | 0.000 | 6.524 eV |
| ▸ | S32 | A' | 0.005 | 6.558 eV |
| ▸ | S33 | A' | 0.096 | 6.656 eV |
| ▸ | S34 | A" | 0.000 | 6.684 eV |
| ▸ | S35 | A" | 0.000 | 6.698 eV |
| ▸ | S36 | A' | 0.035 | 6.740 eV |
| ▸ | S37 | A" | 0.000 | 6.790 eV |
| ▸ | S38 | A' | 0.002 | 6.814 eV |
| ▸ | S39 | A' | 0.049 | 6.828 eV |
| ▸ | S40 | A" | 0.000 | 6.856 eV |
| ▸ | S41 | A' | 0.098 | 6.915 eV |
| ▸ | S42 | A' | 0.023 | 6.946 eV |
| ▸ | S43 | A' | 0.029 | 7.031 eV |
| ▸ | S44 | A" | 0.000 | 7.061 eV |
| ▸ | S45 | A' | 0.001 | 7.075 eV |
| ▸ | S46 | A" | 0.001 | 7.079 eV |
| ▸ | S47 | A' | 0.107 | 7.141 eV |
| ▸ | S48 | A' | 0.071 | 7.204 eV |
| ▸ | S49 | A' | 0.001 | 7.247 eV |
| ▸ | S50 | A" | 0.000 | 7.265 eV |
| ▸ | S51 | A' | 0.102 | 7.340 eV |
| ▸ | S52 | A" | 0.000 | 7.349 eV |
| ▸ | S53 | A" | 0.001 | 7.358 eV |
| ▸ | S54 | A' | 0.012 | 7.404 eV |
| ▸ | S55 | A' | 0.310 | 7.441 eV |
| ▸ | S56 | A" | 0.000 | 7.462 eV |
| ▸ | S57 | A" | 0.001 | 7.487 eV |
| ▸ | S58 | A" | 0.000 | 7.490 eV |
| ▸ | S59 | A" | 0.000 | 7.531 eV |
| ▸ | S60 | A' | 0.040 | 7.532 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29283.68
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:53:55
Added 2026-09-14 09:06:37
Legacy ID None
System
Full Name NAPHTHO(2,1,8-UVA)PENTACENE
Short Name naphtho(2,1,8-uva)pentacene
PubChem CID 9138
Formula C28H16
Mass 352.4 u
Point Group Cs
Orientation yx
Aliases
heptacyclo[18.6.2.0^{2,15}.0^{4,13}.0^{6,11}.0^{17,27}.0^{24,28}]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene
Naphtho[2,1,8-uva]pentacene
naphtho[8,1,2-cde]pentacene
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 |
|---|---|---|---|---|---|---|---|
| 2056 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix