TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.006 | 3.832 eV |
| ▸ | S2 | — | 0.113 | 4.010 eV |
| ▸ | S3 | — | 0.005 | 4.232 eV |
| ▸ | S4 | — | 0.824 | 4.455 eV |
| ▸ | S5 | — | 0.861 | 4.589 eV |
| ▸ | S6 | — | 0.121 | 4.739 eV |
| ▸ | S7 | — | 0.068 | 4.972 eV |
| ▸ | S8 | — | 0.063 | 4.995 eV |
| ▸ | S9 | — | 0.014 | 5.173 eV |
| ▸ | S10 | — | 0.154 | 5.257 eV |
| ▸ | S11 | — | 0.159 | 5.347 eV |
| ▸ | S12 | — | 0.017 | 5.408 eV |
| ▸ | S13 | — | 0.139 | 5.464 eV |
| ▸ | S14 | — | 0.290 | 5.595 eV |
| ▸ | S15 | — | 0.245 | 5.661 eV |
| ▸ | S16 | — | 0.030 | 5.685 eV |
| ▸ | S17 | — | 0.094 | 5.864 eV |
| ▸ | S18 | — | 0.008 | 5.911 eV |
| ▸ | S19 | — | 0.577 | 6.019 eV |
| ▸ | S20 | — | 0.488 | 6.075 eV |
| ▸ | S21 | — | 0.012 | 6.149 eV |
| ▸ | S22 | — | 0.060 | 6.335 eV |
| ▸ | S23 | — | 0.194 | 6.357 eV |
| ▸ | S24 | — | 0.006 | 6.387 eV |
| ▸ | S25 | — | 0.041 | 6.515 eV |
| ▸ | S26 | — | 0.758 | 6.564 eV |
| ▸ | S27 | — | 0.099 | 6.586 eV |
| ▸ | S28 | — | 0.101 | 6.621 eV |
| ▸ | S29 | — | 0.314 | 6.686 eV |
| ▸ | S30 | — | 0.008 | 6.712 eV |
| ▸ | S31 | — | 0.011 | 6.788 eV |
| ▸ | S32 | — | 0.067 | 6.799 eV |
| ▸ | S33 | — | 0.238 | 6.857 eV |
| ▸ | S34 | — | 0.032 | 6.873 eV |
| ▸ | S35 | — | 0.042 | 6.911 eV |
| ▸ | S36 | — | 0.018 | 6.919 eV |
| ▸ | S37 | — | 0.054 | 6.975 eV |
| ▸ | S38 | — | 0.063 | 7.005 eV |
| ▸ | S39 | — | 0.033 | 7.055 eV |
| ▸ | S40 | — | 0.007 | 7.085 eV |
| ▸ | S41 | — | 0.133 | 7.111 eV |
| ▸ | S42 | — | 0.016 | 7.147 eV |
| ▸ | S43 | — | 0.008 | 7.170 eV |
| ▸ | S44 | — | 0.007 | 7.199 eV |
| ▸ | S45 | — | 0.016 | 7.246 eV |
| ▸ | S46 | — | 0.004 | 7.283 eV |
| ▸ | S47 | — | 0.006 | 7.287 eV |
| ▸ | S48 | — | 0.007 | 7.319 eV |
| ▸ | S49 | — | 0.016 | 7.360 eV |
| ▸ | S50 | — | 0.012 | 7.374 eV |
| ▸ | S51 | — | 0.026 | 7.391 eV |
| ▸ | S52 | — | 0.144 | 7.414 eV |
| ▸ | S53 | — | 0.006 | 7.453 eV |
| ▸ | S54 | — | 0.044 | 7.474 eV |
| ▸ | S55 | — | 0.055 | 7.501 eV |
| ▸ | S56 | — | 0.071 | 7.522 eV |
| ▸ | S57 | — | 0.068 | 7.538 eV |
| ▸ | S58 | — | 0.044 | 7.554 eV |
| ▸ | S59 | — | 0.011 | 7.590 eV |
| ▸ | S60 | — | 0.177 | 7.630 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29283.87
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:39:17
Added 2026-09-14 09:07:29
Legacy ID None
System
Full Name Heptacyclo[14.10.2.0^{2,15}.0^{3,12}.0^{6,11}.0^{20,28}.0^{23,27}]octacosa-1(26),2(15),3(12),4,6,8,10,13,16,18,20(28),21,23(27),24-tetradecaene
Short Name naphthobenzopyrene
PubChem CID 15820915
Formula C28H16
Mass 352.4 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2058 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix