TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.854 | 3.191 eV |
| ▸ | S2 | A' | 0.001 | 3.690 eV |
| ▸ | S3 | A' | 0.025 | 4.071 eV |
| ▸ | S4 | A' | 0.013 | 4.213 eV |
| ▸ | S5 | A' | 0.059 | 4.372 eV |
| ▸ | S6 | A' | 0.153 | 4.668 eV |
| ▸ | S7 | A' | 0.021 | 4.758 eV |
| ▸ | S8 | A' | 0.014 | 4.821 eV |
| ▸ | S9 | A' | 0.055 | 5.043 eV |
| ▸ | S10 | A' | 0.021 | 5.297 eV |
| ▸ | S11 | A' | 0.114 | 5.316 eV |
| ▸ | S12 | A' | 0.328 | 5.447 eV |
| ▸ | S13 | A' | 0.278 | 5.609 eV |
| ▸ | S14 | A' | 0.062 | 5.806 eV |
| ▸ | S15 | A' | 0.045 | 5.972 eV |
| ▸ | S16 | A' | 0.091 | 6.052 eV |
| ▸ | S17 | A" | 0.000 | 6.162 eV |
| ▸ | S18 | A' | 0.119 | 6.181 eV |
| ▸ | S19 | A' | 0.144 | 6.197 eV |
| ▸ | S20 | A' | 0.495 | 6.277 eV |
| ▸ | S21 | A" | 0.000 | 6.300 eV |
| ▸ | S22 | A" | 0.000 | 6.312 eV |
| ▸ | S23 | A' | 0.166 | 6.386 eV |
| ▸ | S24 | A' | 0.005 | 6.415 eV |
| ▸ | S25 | A' | 0.044 | 6.447 eV |
| ▸ | S26 | A' | 1.599 | 6.460 eV |
| ▸ | S27 | A' | 0.249 | 6.520 eV |
| ▸ | S28 | A' | 0.008 | 6.573 eV |
| ▸ | S29 | A" | 0.000 | 6.589 eV |
| ▸ | S30 | A' | 0.200 | 6.684 eV |
| ▸ | S31 | A" | 0.000 | 6.690 eV |
| ▸ | S32 | A' | 0.001 | 6.694 eV |
| ▸ | S33 | A" | 0.000 | 6.832 eV |
| ▸ | S34 | A' | 0.153 | 6.853 eV |
| ▸ | S35 | A' | 0.548 | 6.865 eV |
| ▸ | S36 | A' | 0.230 | 6.921 eV |
| ▸ | S37 | A' | 0.024 | 6.953 eV |
| ▸ | S38 | A" | 0.000 | 6.981 eV |
| ▸ | S39 | A" | 0.000 | 7.024 eV |
| ▸ | S40 | A" | 0.000 | 7.030 eV |
| ▸ | S41 | A' | 0.094 | 7.051 eV |
| ▸ | S42 | A' | 0.198 | 7.196 eV |
| ▸ | S43 | A' | 0.081 | 7.207 eV |
| ▸ | S44 | A" | 0.000 | 7.282 eV |
| ▸ | S45 | A' | 0.264 | 7.287 eV |
| ▸ | S46 | A" | 0.000 | 7.397 eV |
| ▸ | S47 | A" | 0.000 | 7.404 eV |
| ▸ | S48 | A" | 0.000 | 7.433 eV |
| ▸ | S49 | A' | 1.512 | 7.446 eV |
| ▸ | S50 | A" | 0.000 | 7.446 eV |
| ▸ | S51 | A" | 0.005 | 7.457 eV |
| ▸ | S52 | A' | 0.026 | 7.565 eV |
| ▸ | S53 | A" | 0.000 | 7.596 eV |
| ▸ | S54 | A" | 0.000 | 7.648 eV |
| ▸ | S55 | A" | 0.000 | 7.667 eV |
| ▸ | S56 | A' | 0.098 | 7.683 eV |
| ▸ | S57 | A" | 0.000 | 7.710 eV |
| ▸ | S58 | A' | 0.016 | 7.750 eV |
| ▸ | S59 | A" | 0.001 | 7.753 eV |
| ▸ | S60 | A' | 0.349 | 7.765 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27177.83
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:29:07
Added 2026-09-10 21:34:36
Legacy ID None
System
Full Name Naphtho[8,1,2-bcd]perylene
Short Name naphtho(8,1,2-bcd)perylene
PubChem CID 123027
Formula C26H14
Mass 326.4 u
Point Group Cs
Orientation xy
Aliases heptacyclo[15.7.1.1^{2,6}.0^{3,16}.0^{4,13}.0^{5,10}.0^{21,25}]hexacosa-1(24),2(26),3(16),4(13),5(10),6,8,11,14,17,19,21(25),22-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 |
|---|---|---|---|---|---|---|---|
| 1723 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix