TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.681 | 2.856 eV |
| ▸ | S2 | A' | 0.001 | 3.066 eV |
| ▸ | S3 | A' | 0.003 | 3.493 eV |
| ▸ | S4 | A' | 0.004 | 3.645 eV |
| ▸ | S5 | A' | 0.070 | 3.981 eV |
| ▸ | S6 | A' | 0.718 | 3.996 eV |
| ▸ | S7 | A' | 0.031 | 4.210 eV |
| ▸ | S8 | A' | 0.110 | 4.252 eV |
| ▸ | S9 | A' | 0.035 | 4.314 eV |
| ▸ | S10 | A' | 0.113 | 4.331 eV |
| ▸ | S11 | A' | 0.328 | 4.494 eV |
| ▸ | S12 | A' | 0.053 | 4.543 eV |
| ▸ | S13 | A' | 0.325 | 4.667 eV |
| ▸ | S14 | A' | 0.059 | 4.721 eV |
| ▸ | S15 | A' | 0.042 | 4.815 eV |
| ▸ | S16 | A' | 0.252 | 4.851 eV |
| ▸ | S17 | A' | 0.087 | 5.049 eV |
| ▸ | S18 | A' | 0.003 | 5.068 eV |
| ▸ | S19 | A' | 0.140 | 5.110 eV |
| ▸ | S20 | A' | 0.054 | 5.231 eV |
| ▸ | S21 | A' | 0.236 | 5.312 eV |
| ▸ | S22 | A' | 0.181 | 5.367 eV |
| ▸ | S23 | A' | 0.270 | 5.400 eV |
| ▸ | S24 | A' | 0.032 | 5.419 eV |
| ▸ | S25 | A' | 0.030 | 5.445 eV |
| ▸ | S26 | A' | 0.065 | 5.508 eV |
| ▸ | S27 | A' | 0.284 | 5.556 eV |
| ▸ | S28 | A' | 0.007 | 5.590 eV |
| ▸ | S29 | A' | 0.012 | 5.649 eV |
| ▸ | S30 | A' | 0.151 | 5.702 eV |
| ▸ | S31 | A' | 0.011 | 5.759 eV |
| ▸ | S32 | A' | 0.075 | 5.802 eV |
| ▸ | S33 | A' | 0.014 | 5.846 eV |
| ▸ | S34 | A' | 0.471 | 5.893 eV |
| ▸ | S35 | A' | 0.005 | 5.920 eV |
| ▸ | S36 | A' | 0.056 | 5.985 eV |
| ▸ | S37 | A" | 0.000 | 6.000 eV |
| ▸ | S38 | A' | 0.413 | 6.075 eV |
| ▸ | S39 | A' | 0.257 | 6.085 eV |
| ▸ | S40 | A" | 0.000 | 6.131 eV |
| ▸ | S41 | A' | 0.004 | 6.147 eV |
| ▸ | S42 | A' | 0.162 | 6.184 eV |
| ▸ | S43 | A' | 0.031 | 6.238 eV |
| ▸ | S44 | A' | 0.746 | 6.282 eV |
| ▸ | S45 | A' | 0.520 | 6.334 eV |
| ▸ | S46 | A' | 0.329 | 6.354 eV |
| ▸ | S47 | A' | 0.240 | 6.364 eV |
| ▸ | S48 | A" | 0.000 | 6.373 eV |
| ▸ | S49 | A' | 0.425 | 6.435 eV |
| ▸ | S50 | A' | 0.042 | 6.454 eV |
| ▸ | S51 | A" | 0.000 | 6.508 eV |
| ▸ | S52 | A' | 0.555 | 6.520 eV |
| ▸ | S53 | A" | 0.000 | 6.540 eV |
| ▸ | S54 | A' | 0.238 | 6.558 eV |
| ▸ | S55 | A' | 0.002 | 6.573 eV |
| ▸ | S56 | A' | 0.004 | 6.608 eV |
| ▸ | S57 | A' | 0.385 | 6.612 eV |
| ▸ | S58 | A' | 0.004 | 6.669 eV |
| ▸ | S59 | A' | 0.087 | 6.690 eV |
| ▸ | S60 | A' | 0.003 | 6.699 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -41729.00
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 17:24:15
Added 2026-09-15 08:40:11
Legacy ID None
System
Full Name Anthra[2,1,9,8-hijkl]ovalene
Short Name anthra[2,1,9,8-hijkl]ovalene
PubChem CID 21082958
Formula C40H16
Mass 496.6 u
Point Group Cs
Orientation xy
Aliases tridecacyclo[26.10.2.0^{2,11}.0^{3,8}.0^{4,40}.0^{5,26}.0^{6,23}.0^{7,20}.0^{9,18}.0^{10,15}.0^{12,37}.0^{31,39}.0^{33,38}]tetraconta-1(38),2,4,6(23),7,9(18),10(15),11,13,16,19,21,24,26,28(40),29,31(39),32,34,36-icosaene
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 |
|---|---|---|---|---|---|---|---|
| 2181 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix