TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1g | 0.000 | 3.405 eV |
| ▸ | S2 | Au | 0.000 | 3.677 eV |
| ▸ | S3 | B2g | 0.000 | 4.356 eV |
| ▸ | S4 | B3u | 0.131 | 4.538 eV |
| ▸ | S5 | Ag | 0.000 | 4.588 eV |
| ▸ | S6 | B1u | 0.228 | 5.333 eV |
| ▸ | S7 | Au | 0.000 | 5.484 eV |
| ▸ | S8 | B3u | 0.890 | 5.722 eV |
| ▸ | S9 | B1g | 0.000 | 5.769 eV |
| ▸ | S10 | Ag | 0.000 | 5.975 eV |
| ▸ | S11 | B1u | 0.128 | 5.990 eV |
| ▸ | S12 | B2g | 0.000 | 6.114 eV |
| ▸ | S13 | B2u | 0.001 | 6.379 eV |
| ▸ | S14 | B3g | 0.000 | 6.438 eV |
| ▸ | S15 | B3g | 0.000 | 6.733 eV |
| ▸ | S16 | Ag | 0.000 | 6.859 eV |
| ▸ | S17 | B3u | 0.822 | 6.877 eV |
| ▸ | S18 | Au | 0.000 | 6.915 eV |
| ▸ | S19 | B1g | 0.000 | 6.943 eV |
| ▸ | S20 | B3g | 0.000 | 6.962 eV |
| ▸ | S21 | B1u | 0.062 | 7.033 eV |
| ▸ | S22 | B2g | 0.000 | 7.085 eV |
| ▸ | S23 | B2u | 0.001 | 7.244 eV |
| ▸ | S24 | B2g | 0.000 | 7.516 eV |
| ▸ | S25 | B2u | 0.002 | 7.537 eV |
| ▸ | S26 | B1u | 0.054 | 7.626 eV |
| ▸ | S27 | B3u | 0.521 | 7.671 eV |
| ▸ | S28 | B2u | 0.000 | 7.740 eV |
| ▸ | S29 | B1g | 0.000 | 7.753 eV |
| ▸ | S30 | Au | 0.000 | 7.760 eV |
| ▸ | S31 | Ag | 0.000 | 7.794 eV |
| ▸ | S32 | B1u | 1.048 | 7.960 eV |
| ▸ | S33 | B2g | 0.000 | 8.070 eV |
| ▸ | S34 | Au | 0.000 | 8.168 eV |
| ▸ | S35 | B3g | 0.000 | 8.320 eV |
| ▸ | S36 | B1g | 0.000 | 8.367 eV |
| ▸ | S37 | B3g | 0.000 | 8.394 eV |
| ▸ | S38 | Au | 0.000 | 8.444 eV |
| ▸ | S39 | B3g | 0.000 | 8.451 eV |
| ▸ | S40 | B1g | 0.000 | 8.485 eV |
| ▸ | S41 | B2u | 0.021 | 8.519 eV |
| ▸ | S42 | B2u | 0.010 | 8.607 eV |
| ▸ | S43 | Au | 0.000 | 8.689 eV |
| ▸ | S44 | Ag | 0.000 | 8.702 eV |
| ▸ | S45 | Ag | 0.000 | 8.779 eV |
| ▸ | S46 | B2g | 0.000 | 8.841 eV |
| ▸ | S47 | Au | 0.000 | 8.878 eV |
| ▸ | S48 | B3u | 0.114 | 8.893 eV |
| ▸ | S49 | B1g | 0.000 | 8.920 eV |
| ▸ | S50 | B2g | 0.000 | 8.995 eV |
| ▸ | S51 | B1u | 0.295 | 9.038 eV |
| ▸ | S52 | B3u | 0.237 | 9.058 eV |
| ▸ | S53 | B2u | 0.000 | 9.132 eV |
| ▸ | S54 | B3u | 0.000 | 9.175 eV |
| ▸ | S55 | Ag | 0.000 | 9.209 eV |
| ▸ | S56 | B1g | 0.000 | 9.218 eV |
| ▸ | S57 | B2g | 0.000 | 9.268 eV |
| ▸ | S58 | B2u | 0.022 | 9.270 eV |
| ▸ | S59 | B3g | 0.000 | 9.284 eV |
| ▸ | S60 | B1g | 0.000 | 9.294 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18730.65
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:23:29
Added 2026-09-10 20:24:13
Legacy ID None
System
Full Name Anthracene-9,10-dione
Short Name AQ
PubChem CID 6780
Formula C14H8O2
Mass 208.2 u
Point Group D2h
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 1442 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix