TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.001 | 3.275 eV |
| ▸ | S2 | — | 0.013 | 3.504 eV |
| ▸ | S3 | — | 0.107 | 4.031 eV |
| ▸ | S4 | — | 0.953 | 4.110 eV |
| ▸ | S5 | — | 0.804 | 4.195 eV |
| ▸ | S6 | — | 0.191 | 4.246 eV |
| ▸ | S7 | — | 0.641 | 4.305 eV |
| ▸ | S8 | — | 0.239 | 4.449 eV |
| ▸ | S9 | — | 0.058 | 4.543 eV |
| ▸ | S10 | — | 0.032 | 4.604 eV |
| ▸ | S11 | — | 0.105 | 4.669 eV |
| ▸ | S12 | — | 0.024 | 4.716 eV |
| ▸ | S13 | — | 0.039 | 4.823 eV |
| ▸ | S14 | — | 0.032 | 4.939 eV |
| ▸ | S15 | — | 0.137 | 4.970 eV |
| ▸ | S16 | — | 0.180 | 5.046 eV |
| ▸ | S17 | — | 0.056 | 5.109 eV |
| ▸ | S18 | — | 0.009 | 5.145 eV |
| ▸ | S19 | — | 0.276 | 5.183 eV |
| ▸ | S20 | — | 0.026 | 5.227 eV |
| ▸ | S21 | — | 0.015 | 5.270 eV |
| ▸ | S22 | — | 0.009 | 5.403 eV |
| ▸ | S23 | — | 0.005 | 5.418 eV |
| ▸ | S24 | — | 0.011 | 5.522 eV |
| ▸ | S25 | — | 0.039 | 5.533 eV |
| ▸ | S26 | — | 0.013 | 5.631 eV |
| ▸ | S27 | — | 0.143 | 5.721 eV |
| ▸ | S28 | — | 0.463 | 5.749 eV |
| ▸ | S29 | — | 0.028 | 5.787 eV |
| ▸ | S30 | — | 0.075 | 5.835 eV |
| ▸ | S31 | — | 0.080 | 5.879 eV |
| ▸ | S32 | — | 0.002 | 5.900 eV |
| ▸ | S33 | — | 0.028 | 5.960 eV |
| ▸ | S34 | — | 0.030 | 5.967 eV |
| ▸ | S35 | — | 0.048 | 5.982 eV |
| ▸ | S36 | — | 0.016 | 6.014 eV |
| ▸ | S37 | — | 0.243 | 6.053 eV |
| ▸ | S38 | — | 0.335 | 6.120 eV |
| ▸ | S39 | — | 0.034 | 6.137 eV |
| ▸ | S40 | — | 0.161 | 6.156 eV |
| ▸ | S41 | — | 0.048 | 6.223 eV |
| ▸ | S42 | — | 0.039 | 6.252 eV |
| ▸ | S43 | — | 0.176 | 6.299 eV |
| ▸ | S44 | — | 0.025 | 6.312 eV |
| ▸ | S45 | — | 0.141 | 6.375 eV |
| ▸ | S46 | — | 0.201 | 6.392 eV |
| ▸ | S47 | — | 0.044 | 6.439 eV |
| ▸ | S48 | — | 0.300 | 6.475 eV |
| ▸ | S49 | — | 0.000 | 6.526 eV |
| ▸ | S50 | — | 0.277 | 6.545 eV |
| ▸ | S51 | — | 0.103 | 6.580 eV |
| ▸ | S52 | — | 0.379 | 6.609 eV |
| ▸ | S53 | — | 0.087 | 6.611 eV |
| ▸ | S54 | — | 0.214 | 6.634 eV |
| ▸ | S55 | — | 0.385 | 6.667 eV |
| ▸ | S56 | — | 0.055 | 6.694 eV |
| ▸ | S57 | — | 0.324 | 6.701 eV |
| ▸ | S58 | — | 0.031 | 6.730 eV |
| ▸ | S59 | — | 0.170 | 6.768 eV |
| ▸ | S60 | — | 0.047 | 6.784 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -41792.06
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 18:43:37
Added 2026-09-15 11:32:30
Legacy ID None
System
Full Name Undecacyclo[30.6.2.0^{2,11}.0^{3,8}.0^{12,37}.0^{13,22}.0^{14,19}.0^{23,36}.0^{26,35}.0^{29,34}.0^{33,38}]tetraconta-1(38),2(11),3,5,7,9,12,14,16,18,20,22,24,26(35),27,29(34),30,32,36,39-icosaene
Short Name dinaphthocoronen
PubChem CID 129634257
Formula C40H20
Mass 500.6 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 |
|---|---|---|---|---|---|---|---|
| 2364 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix