TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.074 | 3.796 eV |
| ▸ | S2 | — | 0.095 | 3.811 eV |
| ▸ | S3 | — | 0.012 | 4.311 eV |
| ▸ | S4 | — | 0.062 | 4.633 eV |
| ▸ | S5 | — | 0.076 | 4.715 eV |
| ▸ | S6 | — | 0.701 | 4.815 eV |
| ▸ | S7 | — | 0.588 | 4.877 eV |
| ▸ | S8 | — | 0.152 | 4.940 eV |
| ▸ | S9 | — | 0.694 | 5.029 eV |
| ▸ | S10 | — | 0.093 | 5.150 eV |
| ▸ | S11 | — | 0.084 | 5.319 eV |
| ▸ | S12 | — | 0.223 | 5.405 eV |
| ▸ | S13 | — | 0.067 | 5.514 eV |
| ▸ | S14 | — | 0.118 | 5.583 eV |
| ▸ | S15 | — | 0.015 | 5.616 eV |
| ▸ | S16 | — | 0.128 | 5.798 eV |
| ▸ | S17 | — | 0.103 | 5.851 eV |
| ▸ | S18 | — | 0.335 | 5.934 eV |
| ▸ | S19 | — | 0.072 | 5.996 eV |
| ▸ | S20 | — | 0.062 | 6.116 eV |
| ▸ | S21 | — | 0.181 | 6.142 eV |
| ▸ | S22 | — | 0.564 | 6.289 eV |
| ▸ | S23 | — | 0.143 | 6.340 eV |
| ▸ | S24 | — | 0.432 | 6.395 eV |
| ▸ | S25 | — | 0.007 | 6.453 eV |
| ▸ | S26 | — | 0.023 | 6.536 eV |
| ▸ | S27 | — | 0.101 | 6.600 eV |
| ▸ | S28 | — | 0.013 | 6.684 eV |
| ▸ | S29 | — | 0.064 | 6.697 eV |
| ▸ | S30 | — | 0.098 | 6.730 eV |
| ▸ | S31 | — | 0.016 | 6.747 eV |
| ▸ | S32 | — | 0.047 | 6.767 eV |
| ▸ | S33 | — | 0.237 | 6.821 eV |
| ▸ | S34 | — | 0.228 | 6.868 eV |
| ▸ | S35 | — | 0.057 | 6.924 eV |
| ▸ | S36 | — | 0.139 | 6.962 eV |
| ▸ | S37 | — | 0.046 | 6.982 eV |
| ▸ | S38 | — | 0.139 | 7.021 eV |
| ▸ | S39 | — | 0.014 | 7.058 eV |
| ▸ | S40 | — | 0.026 | 7.072 eV |
| ▸ | S41 | — | 0.045 | 7.091 eV |
| ▸ | S42 | — | 0.012 | 7.094 eV |
| ▸ | S43 | — | 0.047 | 7.159 eV |
| ▸ | S44 | — | 0.010 | 7.178 eV |
| ▸ | S45 | — | 0.100 | 7.198 eV |
| ▸ | S46 | — | 0.016 | 7.208 eV |
| ▸ | S47 | — | 0.010 | 7.232 eV |
| ▸ | S48 | — | 0.083 | 7.264 eV |
| ▸ | S49 | — | 0.271 | 7.308 eV |
| ▸ | S50 | — | 0.101 | 7.348 eV |
| ▸ | S51 | — | 0.029 | 7.365 eV |
| ▸ | S52 | — | 0.093 | 7.389 eV |
| ▸ | S53 | — | 0.019 | 7.411 eV |
| ▸ | S54 | — | 0.028 | 7.433 eV |
| ▸ | S55 | — | 0.005 | 7.468 eV |
| ▸ | S56 | — | 0.019 | 7.472 eV |
| ▸ | S57 | — | 0.028 | 7.507 eV |
| ▸ | S58 | — | 0.034 | 7.548 eV |
| ▸ | S59 | — | 0.217 | 7.568 eV |
| ▸ | S60 | — | 0.024 | 7.584 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29283.85
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:25:21
Added 2026-09-14 09:24:10
Legacy ID None
System
Full Name Heptacyclo[14.10.2.0^{2,7}.0^{8,28}.0^{9,14}.0^{17,22}.0^{23,27}]octacosa-1(26),2,4,6,8(28),9,11,13,15,17,19,21,23(27),24-tetradecaene
Short Name tribenzopyrene
PubChem CID 13951531
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 |
|---|---|---|---|---|---|---|---|
| 2089 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix