TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.092 | 3.390 eV |
| ▸ | S2 | — | 0.112 | 3.654 eV |
| ▸ | S3 | — | 0.045 | 3.895 eV |
| ▸ | S4 | — | 0.119 | 4.510 eV |
| ▸ | S5 | — | 0.870 | 4.650 eV |
| ▸ | S6 | — | 0.013 | 4.836 eV |
| ▸ | S7 | — | 0.129 | 5.062 eV |
| ▸ | S8 | — | 0.208 | 5.219 eV |
| ▸ | S9 | — | 0.010 | 5.268 eV |
| ▸ | S10 | — | 0.227 | 5.393 eV |
| ▸ | S11 | — | 0.169 | 5.479 eV |
| ▸ | S12 | — | 0.048 | 5.648 eV |
| ▸ | S13 | — | 0.281 | 5.858 eV |
| ▸ | S14 | — | 0.052 | 5.969 eV |
| ▸ | S15 | — | 0.294 | 6.027 eV |
| ▸ | S16 | — | 0.305 | 6.223 eV |
| ▸ | S17 | — | 0.428 | 6.282 eV |
| ▸ | S18 | — | 0.042 | 6.295 eV |
| ▸ | S19 | — | 0.124 | 6.331 eV |
| ▸ | S20 | — | 0.014 | 6.402 eV |
| ▸ | S21 | — | 0.304 | 6.460 eV |
| ▸ | S22 | — | 0.114 | 6.506 eV |
| ▸ | S23 | — | 0.055 | 6.581 eV |
| ▸ | S24 | — | 0.010 | 6.714 eV |
| ▸ | S25 | — | 0.268 | 6.732 eV |
| ▸ | S26 | — | 0.457 | 6.777 eV |
| ▸ | S27 | — | 0.085 | 6.851 eV |
| ▸ | S28 | — | 0.009 | 6.868 eV |
| ▸ | S29 | — | 0.229 | 6.908 eV |
| ▸ | S30 | — | 0.000 | 6.924 eV |
| ▸ | S31 | — | 0.161 | 6.928 eV |
| ▸ | S32 | — | 0.172 | 7.055 eV |
| ▸ | S33 | — | 0.029 | 7.098 eV |
| ▸ | S34 | — | 0.002 | 7.112 eV |
| ▸ | S35 | — | 0.081 | 7.171 eV |
| ▸ | S36 | — | 0.383 | 7.221 eV |
| ▸ | S37 | — | 0.002 | 7.264 eV |
| ▸ | S38 | — | 0.084 | 7.302 eV |
| ▸ | S39 | — | 0.065 | 7.322 eV |
| ▸ | S40 | — | 0.033 | 7.352 eV |
| ▸ | S41 | — | 0.116 | 7.364 eV |
| ▸ | S42 | — | 0.028 | 7.414 eV |
| ▸ | S43 | — | 0.025 | 7.439 eV |
| ▸ | S44 | — | 0.008 | 7.450 eV |
| ▸ | S45 | — | 0.027 | 7.488 eV |
| ▸ | S46 | — | 0.137 | 7.517 eV |
| ▸ | S47 | — | 0.053 | 7.541 eV |
| ▸ | S48 | — | 0.118 | 7.571 eV |
| ▸ | S49 | — | 0.108 | 7.645 eV |
| ▸ | S50 | — | 0.017 | 7.653 eV |
| ▸ | S51 | — | 0.058 | 7.672 eV |
| ▸ | S52 | — | 0.090 | 7.727 eV |
| ▸ | S53 | — | 0.007 | 7.747 eV |
| ▸ | S54 | — | 0.052 | 7.780 eV |
| ▸ | S55 | — | 0.019 | 7.790 eV |
| ▸ | S56 | — | 0.003 | 7.839 eV |
| ▸ | S57 | — | 0.008 | 7.856 eV |
| ▸ | S58 | — | 0.115 | 7.897 eV |
| ▸ | S59 | — | 0.005 | 7.924 eV |
| ▸ | S60 | — | 0.027 | 7.938 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25102.94
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:18:36
Added 2026-09-10 21:26:37
Legacy ID None
System
Full Name Indeno[1,2,3-no]tetraphene
Short Name indeno[1,2,3-no]tetraphene
PubChem CID 13766936
Formula C24H14
Mass 302.4 u
Point Group C1
Orientation xy
Aliases hexacyclo[11.10.1.0^{2,11}.0^{3,8}.0^{17,24}.0^{18,23}]tetracosa-1(24),2(11),3,5,7,9,12,14,16,18,20,22-dodecaene
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 |
|---|---|---|---|---|---|---|---|
| 1693 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix