TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.113 | 2.580 eV |
| ▸ | S2 | A' | 0.017 | 3.545 eV |
| ▸ | S3 | A' | 0.002 | 3.815 eV |
| ▸ | S4 | A' | 0.003 | 3.980 eV |
| ▸ | S5 | A" | 0.001 | 4.071 eV |
| ▸ | S6 | A' | 1.396 | 4.812 eV |
| ▸ | S7 | A' | 0.095 | 4.886 eV |
| ▸ | S8 | A' | 3.778 | 4.955 eV |
| ▸ | S9 | A' | 0.024 | 5.050 eV |
| ▸ | S10 | A' | 0.000 | 5.432 eV |
| ▸ | S11 | A' | 0.008 | 5.490 eV |
| ▸ | S12 | A' | 0.009 | 5.793 eV |
| ▸ | S13 | A' | 0.020 | 5.918 eV |
| ▸ | S14 | A" | 0.002 | 5.919 eV |
| ▸ | S15 | A' | 0.014 | 5.992 eV |
| ▸ | S16 | A" | 0.001 | 6.025 eV |
| ▸ | S17 | A" | 0.000 | 6.074 eV |
| ▸ | S18 | A' | 0.004 | 6.082 eV |
| ▸ | S19 | A" | 0.000 | 6.127 eV |
| ▸ | S20 | A' | 0.013 | 6.226 eV |
| ▸ | S21 | A" | 0.000 | 6.312 eV |
| ▸ | S22 | A' | 0.320 | 6.418 eV |
| ▸ | S23 | A" | 0.000 | 6.454 eV |
| ▸ | S24 | A" | 0.000 | 6.482 eV |
| ▸ | S25 | A' | 0.025 | 6.494 eV |
| ▸ | S26 | A" | 0.000 | 6.532 eV |
| ▸ | S27 | A' | 0.035 | 6.689 eV |
| ▸ | S28 | A" | 0.000 | 6.691 eV |
| ▸ | S29 | A' | 0.009 | 6.738 eV |
| ▸ | S30 | A" | 0.000 | 6.903 eV |
| ▸ | S31 | A" | 0.000 | 6.995 eV |
| ▸ | S32 | A' | 0.003 | 7.005 eV |
| ▸ | S33 | A' | 0.017 | 7.036 eV |
| ▸ | S34 | A' | 0.052 | 7.100 eV |
| ▸ | S35 | A' | 0.000 | 7.147 eV |
| ▸ | S36 | A" | 0.000 | 7.176 eV |
| ▸ | S37 | A" | 0.000 | 7.227 eV |
| ▸ | S38 | A' | 0.016 | 7.243 eV |
| ▸ | S39 | A" | 0.000 | 7.289 eV |
| ▸ | S40 | A" | 0.002 | 7.331 eV |
| ▸ | S41 | A' | 0.002 | 7.346 eV |
| ▸ | S42 | A' | 0.036 | 7.404 eV |
| ▸ | S43 | A' | 0.009 | 7.468 eV |
| ▸ | S44 | A" | 0.000 | 7.469 eV |
| ▸ | S45 | A' | 0.018 | 7.544 eV |
| ▸ | S46 | A" | 0.000 | 7.639 eV |
| ▸ | S47 | A" | 0.003 | 7.772 eV |
| ▸ | S48 | A' | 0.058 | 7.814 eV |
| ▸ | S49 | A' | 0.014 | 7.837 eV |
| ▸ | S50 | A" | 0.000 | 7.849 eV |
| ▸ | S51 | A' | 0.222 | 7.888 eV |
| ▸ | S52 | A" | 0.001 | 7.890 eV |
| ▸ | S53 | A" | 0.003 | 7.907 eV |
| ▸ | S54 | A' | 0.021 | 7.921 eV |
| ▸ | S55 | A" | 0.001 | 7.979 eV |
| ▸ | S56 | A" | 0.000 | 8.009 eV |
| ▸ | S57 | A' | 0.079 | 8.045 eV |
| ▸ | S58 | A" | 0.001 | 8.047 eV |
| ▸ | S59 | A" | 0.001 | 8.097 eV |
| ▸ | S60 | A" | 0.000 | 8.108 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23465.59
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:42:24
Added 2026-09-10 20:55:34
Legacy ID None
System
Full Name Anthra[2,3-g]quinoline
Short Name anthra[2,3-g]quinoline
PubChem CID 13287588
Formula C21H13N
Mass 279.3 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 1562 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix