TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A | 0.003 | 3.575 eV |
| ▸ | S2 | B | 0.001 | 3.882 eV |
| ▸ | S3 | A | 0.158 | 4.657 eV |
| ▸ | S4 | B | 0.004 | 4.722 eV |
| ▸ | S5 | B | 0.034 | 4.730 eV |
| ▸ | S6 | A | 1.184 | 4.892 eV |
| ▸ | S7 | B | 1.107 | 4.894 eV |
| ▸ | S8 | A | 0.076 | 5.034 eV |
| ▸ | S9 | B | 0.084 | 5.138 eV |
| ▸ | S10 | A | 0.001 | 5.192 eV |
| ▸ | S11 | B | 0.022 | 5.250 eV |
| ▸ | S12 | A | 0.034 | 5.685 eV |
| ▸ | S13 | B | 0.006 | 5.691 eV |
| ▸ | S14 | A | 0.003 | 5.841 eV |
| ▸ | S15 | A | 0.000 | 6.007 eV |
| ▸ | S16 | B | 0.000 | 6.055 eV |
| ▸ | S17 | A | 0.006 | 6.059 eV |
| ▸ | S18 | A | 0.011 | 6.119 eV |
| ▸ | S19 | B | 0.000 | 6.272 eV |
| ▸ | S20 | A | 0.002 | 6.276 eV |
| ▸ | S21 | B | 0.000 | 6.351 eV |
| ▸ | S22 | B | 0.007 | 6.388 eV |
| ▸ | S23 | B | 0.000 | 6.529 eV |
| ▸ | S24 | A | 0.017 | 6.572 eV |
| ▸ | S25 | B | 0.000 | 6.646 eV |
| ▸ | S26 | B | 0.002 | 6.725 eV |
| ▸ | S27 | A | 0.143 | 6.760 eV |
| ▸ | S28 | A | 0.748 | 6.827 eV |
| ▸ | S29 | B | 0.004 | 6.848 eV |
| ▸ | S30 | A | 0.001 | 6.889 eV |
| ▸ | S31 | B | 0.037 | 6.931 eV |
| ▸ | S32 | A | 0.000 | 6.938 eV |
| ▸ | S33 | B | 0.109 | 6.978 eV |
| ▸ | S34 | B | 1.488 | 7.001 eV |
| ▸ | S35 | A | 0.105 | 7.030 eV |
| ▸ | S36 | B | 0.003 | 7.069 eV |
| ▸ | S37 | A | 0.003 | 7.101 eV |
| ▸ | S38 | B | 0.014 | 7.107 eV |
| ▸ | S39 | A | 0.000 | 7.110 eV |
| ▸ | S40 | A | 0.855 | 7.149 eV |
| ▸ | S41 | B | 0.305 | 7.208 eV |
| ▸ | S42 | B | 0.000 | 7.216 eV |
| ▸ | S43 | A | 0.000 | 7.300 eV |
| ▸ | S44 | A | 0.186 | 7.316 eV |
| ▸ | S45 | B | 0.514 | 7.412 eV |
| ▸ | S46 | A | 0.460 | 7.457 eV |
| ▸ | S47 | A | 0.399 | 7.490 eV |
| ▸ | S48 | B | 0.114 | 7.500 eV |
| ▸ | S49 | B | 0.009 | 7.521 eV |
| ▸ | S50 | A | 0.009 | 7.558 eV |
| ▸ | S51 | A | 0.002 | 7.585 eV |
| ▸ | S52 | B | 0.354 | 7.586 eV |
| ▸ | S53 | A | 0.209 | 7.624 eV |
| ▸ | S54 | B | 0.005 | 7.667 eV |
| ▸ | S55 | A | 0.008 | 7.682 eV |
| ▸ | S56 | B | 0.041 | 7.692 eV |
| ▸ | S57 | A | 0.428 | 7.724 eV |
| ▸ | S58 | B | 0.009 | 7.727 eV |
| ▸ | S59 | B | 0.002 | 7.789 eV |
| ▸ | S60 | A | 0.000 | 7.802 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31304.98
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:49:17
Added 2026-09-14 06:52:03
Legacy ID None
System
Full Name 1,2-Dimethoxycoronene
Short Name 1,2-dimethoxycoronene
PubChem CID 102312521
Formula C26H16O2
Mass 360.4 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 1771 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix