TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.064 | 3.363 eV |
| ▸ | S2 | B1 | 0.043 | 3.512 eV |
| ▸ | S3 | A1 | 0.443 | 4.253 eV |
| ▸ | S4 | B1 | 0.240 | 4.307 eV |
| ▸ | S5 | B2 | 0.000 | 4.369 eV |
| ▸ | S6 | B1 | 0.017 | 4.629 eV |
| ▸ | S7 | A1 | 0.163 | 4.788 eV |
| ▸ | S8 | B1 | 0.213 | 4.835 eV |
| ▸ | S9 | A1 | 0.351 | 4.852 eV |
| ▸ | S10 | A2 | 0.000 | 4.960 eV |
| ▸ | S11 | B1 | 0.002 | 4.980 eV |
| ▸ | S12 | A1 | 0.171 | 5.113 eV |
| ▸ | S13 | B1 | 0.626 | 5.173 eV |
| ▸ | S14 | A1 | 0.491 | 5.409 eV |
| ▸ | S15 | B1 | 0.001 | 5.557 eV |
| ▸ | S16 | A1 | 0.000 | 5.619 eV |
| ▸ | S17 | A1 | 0.004 | 5.701 eV |
| ▸ | S18 | B1 | 0.000 | 5.704 eV |
| ▸ | S19 | A1 | 0.000 | 5.907 eV |
| ▸ | S20 | B1 | 0.069 | 5.965 eV |
| ▸ | S21 | B1 | 0.041 | 6.140 eV |
| ▸ | S22 | A1 | 0.037 | 6.155 eV |
| ▸ | S23 | A2 | 0.000 | 6.200 eV |
| ▸ | S24 | B1 | 0.003 | 6.275 eV |
| ▸ | S25 | B1 | 0.033 | 6.335 eV |
| ▸ | S26 | A1 | 0.000 | 6.364 eV |
| ▸ | S27 | B2 | 0.000 | 6.482 eV |
| ▸ | S28 | A2 | 0.000 | 6.489 eV |
| ▸ | S29 | A1 | 0.320 | 6.556 eV |
| ▸ | S30 | B1 | 0.001 | 6.585 eV |
| ▸ | S31 | B2 | 0.000 | 6.610 eV |
| ▸ | S32 | B1 | 0.107 | 6.695 eV |
| ▸ | S33 | A1 | 0.625 | 6.746 eV |
| ▸ | S34 | B1 | 0.762 | 6.880 eV |
| ▸ | S35 | A2 | 0.000 | 6.965 eV |
| ▸ | S36 | A1 | 0.537 | 6.966 eV |
| ▸ | S37 | B1 | 0.099 | 7.026 eV |
| ▸ | S38 | B2 | 0.000 | 7.061 eV |
| ▸ | S39 | A1 | 0.004 | 7.078 eV |
| ▸ | S40 | B2 | 0.001 | 7.205 eV |
| ▸ | S41 | B1 | 1.177 | 7.215 eV |
| ▸ | S42 | A2 | 0.000 | 7.229 eV |
| ▸ | S43 | B1 | 0.213 | 7.274 eV |
| ▸ | S44 | A1 | 0.121 | 7.301 eV |
| ▸ | S45 | B2 | 0.000 | 7.317 eV |
| ▸ | S46 | A2 | 0.000 | 7.348 eV |
| ▸ | S47 | A2 | 0.000 | 7.367 eV |
| ▸ | S48 | A1 | 0.178 | 7.390 eV |
| ▸ | S49 | B2 | 0.000 | 7.460 eV |
| ▸ | S50 | A1 | 0.746 | 7.471 eV |
| ▸ | S51 | B1 | 0.150 | 7.488 eV |
| ▸ | S52 | B2 | 0.000 | 7.509 eV |
| ▸ | S53 | A1 | 0.211 | 7.517 eV |
| ▸ | S54 | B1 | 0.051 | 7.526 eV |
| ▸ | S55 | B2 | 0.001 | 7.533 eV |
| ▸ | S56 | A2 | 0.000 | 7.567 eV |
| ▸ | S57 | A1 | 0.005 | 7.623 eV |
| ▸ | S58 | B1 | 0.023 | 7.645 eV |
| ▸ | S59 | A2 | 0.000 | 7.668 eV |
| ▸ | S60 | A2 | 0.000 | 7.706 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33255.94
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:18:32
Added 2026-09-14 07:23:20
Legacy ID None
System
Full Name 4-Oxaoctacyclo[17.6.2.0^{2,6}.0^{7,24}.0^{10,23}.0^{13,22}.0^{16,21}.0^{20,25}]heptacosa-1(25),2(6),7(24),8,10(23),11,13(22),14,16(21),17,19,26-dodecaene-3,5-dione
Short Name CID12673082
PubChem CID 12673082
Formula C26H10O3
Mass 370.4 u
Point Group C2v
Orientation zx
Aliases Coronene-dicarboxylic anhydride
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 |
|---|---|---|---|---|---|---|---|
| 1842 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix