TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.374 | 3.545 eV |
| ▸ | S2 | A1 | 0.000 | 3.785 eV |
| ▸ | S3 | B1 | 0.000 | 4.096 eV |
| ▸ | S4 | B1 | 0.002 | 4.608 eV |
| ▸ | S5 | B1 | 0.072 | 4.794 eV |
| ▸ | S6 | A1 | 0.321 | 4.874 eV |
| ▸ | S7 | A1 | 0.862 | 4.953 eV |
| ▸ | S8 | B1 | 0.027 | 5.013 eV |
| ▸ | S9 | A1 | 0.405 | 5.136 eV |
| ▸ | S10 | A1 | 0.002 | 5.295 eV |
| ▸ | S11 | B1 | 0.459 | 5.312 eV |
| ▸ | S12 | A1 | 0.074 | 5.529 eV |
| ▸ | S13 | B1 | 0.000 | 5.537 eV |
| ▸ | S14 | A1 | 0.683 | 5.797 eV |
| ▸ | S15 | B1 | 0.000 | 5.877 eV |
| ▸ | S16 | B1 | 0.000 | 5.976 eV |
| ▸ | S17 | B1 | 0.015 | 6.089 eV |
| ▸ | S18 | A1 | 0.055 | 6.123 eV |
| ▸ | S19 | B1 | 0.019 | 6.169 eV |
| ▸ | S20 | A1 | 0.027 | 6.304 eV |
| ▸ | S21 | B2 | 0.000 | 6.355 eV |
| ▸ | S22 | A1 | 0.028 | 6.477 eV |
| ▸ | S23 | A2 | 0.000 | 6.486 eV |
| ▸ | S24 | B1 | 0.045 | 6.496 eV |
| ▸ | S25 | A1 | 0.061 | 6.569 eV |
| ▸ | S26 | A1 | 0.311 | 6.578 eV |
| ▸ | S27 | B1 | 0.013 | 6.590 eV |
| ▸ | S28 | B1 | 0.326 | 6.650 eV |
| ▸ | S29 | A2 | 0.000 | 6.653 eV |
| ▸ | S30 | A1 | 0.055 | 6.675 eV |
| ▸ | S31 | B2 | 0.001 | 6.827 eV |
| ▸ | S32 | A2 | 0.000 | 6.912 eV |
| ▸ | S33 | A1 | 0.957 | 6.971 eV |
| ▸ | S34 | B1 | 0.657 | 6.989 eV |
| ▸ | S35 | A1 | 0.289 | 7.101 eV |
| ▸ | S36 | B2 | 0.001 | 7.133 eV |
| ▸ | S37 | A1 | 0.022 | 7.179 eV |
| ▸ | S38 | A2 | 0.000 | 7.184 eV |
| ▸ | S39 | B1 | 0.026 | 7.190 eV |
| ▸ | S40 | B2 | 0.007 | 7.220 eV |
| ▸ | S41 | A2 | 0.000 | 7.248 eV |
| ▸ | S42 | A1 | 0.432 | 7.264 eV |
| ▸ | S43 | B1 | 0.843 | 7.310 eV |
| ▸ | S44 | A1 | 0.242 | 7.328 eV |
| ▸ | S45 | A2 | 0.000 | 7.352 eV |
| ▸ | S46 | B2 | 0.000 | 7.377 eV |
| ▸ | S47 | B1 | 0.057 | 7.405 eV |
| ▸ | S48 | B2 | 0.000 | 7.409 eV |
| ▸ | S49 | B2 | 0.002 | 7.479 eV |
| ▸ | S50 | B1 | 0.000 | 7.505 eV |
| ▸ | S51 | A1 | 0.246 | 7.543 eV |
| ▸ | S52 | A2 | 0.000 | 7.559 eV |
| ▸ | S53 | B1 | 0.658 | 7.583 eV |
| ▸ | S54 | A2 | 0.000 | 7.593 eV |
| ▸ | S55 | B2 | 0.002 | 7.601 eV |
| ▸ | S56 | A2 | 0.000 | 7.664 eV |
| ▸ | S57 | B2 | 0.000 | 7.675 eV |
| ▸ | S58 | A2 | 0.000 | 7.712 eV |
| ▸ | S59 | A1 | 0.099 | 7.714 eV |
| ▸ | S60 | B2 | 0.002 | 7.765 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27178.07
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:31:21
Added 2026-09-10 21:31:53
Legacy ID None
System
Full Name Naphtho[1,2,3,4-ghi]perylene
Short Name naphtho(1,2,3,4-ghi)perylene
PubChem CID 123032
Formula C26H14
Mass 326.4 u
Point Group C2v
Orientation zx
Aliases heptacyclo[16.8.0.0^{2,11}.0^{3,8}.0^{4,25}.0^{12,17}.0^{21,26}]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21(26),22,24-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 |
|---|---|---|---|---|---|---|---|
| 1714 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix