TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.316 | 3.235 eV |
| ▸ | S2 | A' | 0.009 | 3.605 eV |
| ▸ | S3 | A' | 0.517 | 4.323 eV |
| ▸ | S4 | A' | 0.049 | 4.389 eV |
| ▸ | S5 | A' | 0.000 | 4.618 eV |
| ▸ | S6 | A' | 0.005 | 4.748 eV |
| ▸ | S7 | A' | 2.174 | 4.921 eV |
| ▸ | S8 | A' | 0.303 | 5.062 eV |
| ▸ | S9 | A' | 0.169 | 5.159 eV |
| ▸ | S10 | A' | 0.014 | 5.446 eV |
| ▸ | S11 | A' | 0.095 | 5.634 eV |
| ▸ | S12 | A' | 0.250 | 5.649 eV |
| ▸ | S13 | A' | 0.005 | 5.809 eV |
| ▸ | S14 | A' | 0.844 | 5.915 eV |
| ▸ | S15 | A' | 0.011 | 6.066 eV |
| ▸ | S16 | A' | 0.061 | 6.140 eV |
| ▸ | S17 | A" | 0.000 | 6.211 eV |
| ▸ | S18 | A' | 0.168 | 6.324 eV |
| ▸ | S19 | A' | 0.171 | 6.403 eV |
| ▸ | S20 | A" | 0.000 | 6.428 eV |
| ▸ | S21 | A' | 0.136 | 6.476 eV |
| ▸ | S22 | A' | 0.092 | 6.509 eV |
| ▸ | S23 | A" | 0.000 | 6.533 eV |
| ▸ | S24 | A" | 0.000 | 6.547 eV |
| ▸ | S25 | A' | 0.200 | 6.583 eV |
| ▸ | S26 | A" | 0.000 | 6.678 eV |
| ▸ | S27 | A' | 0.087 | 6.693 eV |
| ▸ | S28 | A" | 0.000 | 6.698 eV |
| ▸ | S29 | A' | 0.020 | 6.747 eV |
| ▸ | S30 | A' | 0.040 | 6.811 eV |
| ▸ | S31 | A" | 0.000 | 6.939 eV |
| ▸ | S32 | A' | 0.131 | 6.988 eV |
| ▸ | S33 | A" | 0.001 | 7.014 eV |
| ▸ | S34 | A" | 0.000 | 7.109 eV |
| ▸ | S35 | A' | 0.040 | 7.169 eV |
| ▸ | S36 | A' | 0.239 | 7.207 eV |
| ▸ | S37 | A" | 0.000 | 7.246 eV |
| ▸ | S38 | A' | 0.070 | 7.331 eV |
| ▸ | S39 | A' | 0.015 | 7.352 eV |
| ▸ | S40 | A" | 0.001 | 7.370 eV |
| ▸ | S41 | A' | 0.061 | 7.381 eV |
| ▸ | S42 | A" | 0.000 | 7.385 eV |
| ▸ | S43 | A" | 0.001 | 7.426 eV |
| ▸ | S44 | A' | 0.234 | 7.430 eV |
| ▸ | S45 | A" | 0.000 | 7.542 eV |
| ▸ | S46 | A' | 0.026 | 7.545 eV |
| ▸ | S47 | A" | 0.000 | 7.581 eV |
| ▸ | S48 | A" | 0.000 | 7.604 eV |
| ▸ | S49 | A' | 0.036 | 7.622 eV |
| ▸ | S50 | A" | 0.000 | 7.643 eV |
| ▸ | S51 | A' | 0.046 | 7.707 eV |
| ▸ | S52 | A' | 0.074 | 7.776 eV |
| ▸ | S53 | A" | 0.001 | 7.792 eV |
| ▸ | S54 | A" | 0.000 | 7.810 eV |
| ▸ | S55 | A" | 0.002 | 7.828 eV |
| ▸ | S56 | A' | 0.440 | 7.831 eV |
| ▸ | S57 | A" | 0.006 | 7.874 eV |
| ▸ | S58 | A" | 0.000 | 7.888 eV |
| ▸ | S59 | A' | 0.273 | 7.919 eV |
| ▸ | S60 | A" | 0.000 | 7.960 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.63
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:33:44
Added 2026-09-10 21:33:10
Legacy ID None
System
Full Name Naphtho[2,3-a]pyrene
Short Name naphtho(2,3-a)pyrene
PubChem CID 9137
Formula C24H14
Mass 302.4 u
Point Group Cs
Orientation xy
Aliases
hexacyclo[14.6.2.0^{2,11}.0^{4,9}.0^{13,23}.0^{20,24}]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
Naphtho[2,1,8-qra]naphthacene
Naphtho[2,1,8-qra]tetracene
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 |
|---|---|---|---|---|---|---|---|
| 1718 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix