TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.002 | 3.179 eV |
| ▸ | S2 | — | 0.023 | 3.329 eV |
| ▸ | S3 | — | 0.189 | 3.642 eV |
| ▸ | S4 | — | 0.026 | 3.728 eV |
| ▸ | S5 | — | 0.959 | 3.871 eV |
| ▸ | S6 | — | 0.457 | 3.928 eV |
| ▸ | S7 | — | 0.276 | 3.993 eV |
| ▸ | S8 | — | 0.171 | 4.028 eV |
| ▸ | S9 | — | 0.571 | 4.049 eV |
| ▸ | S10 | — | 0.038 | 4.310 eV |
| ▸ | S11 | — | 0.260 | 4.421 eV |
| ▸ | S12 | — | 0.253 | 4.482 eV |
| ▸ | S13 | — | 0.534 | 4.485 eV |
| ▸ | S14 | — | 0.511 | 4.653 eV |
| ▸ | S15 | — | 0.041 | 4.677 eV |
| ▸ | S16 | — | 0.170 | 4.713 eV |
| ▸ | S17 | — | 0.013 | 4.752 eV |
| ▸ | S18 | — | 0.066 | 4.797 eV |
| ▸ | S19 | — | 0.197 | 4.891 eV |
| ▸ | S20 | — | 0.078 | 4.938 eV |
| ▸ | S21 | — | 0.006 | 5.053 eV |
| ▸ | S22 | — | 0.028 | 5.082 eV |
| ▸ | S23 | — | 0.009 | 5.115 eV |
| ▸ | S24 | — | 0.025 | 5.175 eV |
| ▸ | S25 | — | 0.030 | 5.196 eV |
| ▸ | S26 | — | 0.001 | 5.233 eV |
| ▸ | S27 | — | 0.009 | 5.297 eV |
| ▸ | S28 | — | 0.039 | 5.310 eV |
| ▸ | S29 | — | 0.311 | 5.393 eV |
| ▸ | S30 | — | 0.094 | 5.441 eV |
| ▸ | S31 | — | 0.388 | 5.471 eV |
| ▸ | S32 | — | 0.087 | 5.537 eV |
| ▸ | S33 | — | 0.055 | 5.574 eV |
| ▸ | S34 | — | 0.027 | 5.581 eV |
| ▸ | S35 | — | 0.213 | 5.632 eV |
| ▸ | S36 | — | 0.007 | 5.643 eV |
| ▸ | S37 | — | 0.326 | 5.657 eV |
| ▸ | S38 | — | 0.046 | 5.696 eV |
| ▸ | S39 | — | 0.126 | 5.715 eV |
| ▸ | S40 | — | 0.219 | 5.737 eV |
| ▸ | S41 | — | 0.010 | 5.760 eV |
| ▸ | S42 | — | 0.174 | 5.804 eV |
| ▸ | S43 | — | 0.173 | 5.846 eV |
| ▸ | S44 | — | 0.211 | 5.896 eV |
| ▸ | S45 | — | 0.084 | 5.910 eV |
| ▸ | S46 | — | 0.354 | 5.943 eV |
| ▸ | S47 | — | 0.025 | 5.959 eV |
| ▸ | S48 | — | 0.026 | 5.984 eV |
| ▸ | S49 | — | 0.046 | 6.023 eV |
| ▸ | S50 | — | 0.134 | 6.040 eV |
| ▸ | S51 | — | 0.061 | 6.116 eV |
| ▸ | S52 | — | 0.027 | 6.149 eV |
| ▸ | S53 | — | 0.017 | 6.174 eV |
| ▸ | S54 | — | 0.011 | 6.205 eV |
| ▸ | S55 | — | 0.271 | 6.254 eV |
| ▸ | S56 | — | 0.244 | 6.264 eV |
| ▸ | S57 | — | 0.406 | 6.289 eV |
| ▸ | S58 | — | 0.105 | 6.314 eV |
| ▸ | S59 | — | 0.021 | 6.338 eV |
| ▸ | S60 | — | 0.163 | 6.363 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -50151.99
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 08:37:04
Added 2026-09-15 11:28:55
Legacy ID None
System
Full Name Tridecacyclo[38.6.2.0^{2,15}.0^{3,12}.0^{5,10}.0^{16,45}.0^{17,30}.0^{18,27}.0^{20,25}.0^{31,44}.0^{34,43}.0^{37,42}.0^{41,46}]octatetraconta-1(46),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34(43),35,37(42),38,40,44,47-tetracosaene
Short Name dianthracoronene
PubChem CID 132276629
Formula C48H24
Mass 600.7 u
Point Group C1
Orientation xy
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2360 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix