TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.015 | 2.411 eV |
| ▸ | S2 | A' | 0.006 | 3.462 eV |
| ▸ | S3 | A' | 0.326 | 4.419 eV |
| ▸ | S4 | A' | 0.336 | 4.524 eV |
| ▸ | S5 | A' | 0.736 | 4.661 eV |
| ▸ | S6 | A' | 1.427 | 4.852 eV |
| ▸ | S7 | A' | 0.044 | 5.259 eV |
| ▸ | S8 | A' | 0.019 | 5.431 eV |
| ▸ | S9 | A' | 0.045 | 5.566 eV |
| ▸ | S10 | A' | 0.121 | 5.885 eV |
| ▸ | S11 | A' | 0.015 | 6.089 eV |
| ▸ | S12 | A" | 0.001 | 6.180 eV |
| ▸ | S13 | A" | 0.000 | 6.192 eV |
| ▸ | S14 | A' | 0.112 | 6.282 eV |
| ▸ | S15 | A' | 0.037 | 6.374 eV |
| ▸ | S16 | A" | 0.000 | 6.396 eV |
| ▸ | S17 | A" | 0.000 | 6.612 eV |
| ▸ | S18 | A' | 0.049 | 6.613 eV |
| ▸ | S19 | A' | 1.060 | 6.708 eV |
| ▸ | S20 | A" | 0.002 | 6.788 eV |
| ▸ | S21 | A' | 0.070 | 6.884 eV |
| ▸ | S22 | A" | 0.000 | 6.903 eV |
| ▸ | S23 | A' | 0.001 | 6.921 eV |
| ▸ | S24 | A" | 0.000 | 7.009 eV |
| ▸ | S25 | A" | 0.002 | 7.059 eV |
| ▸ | S26 | A" | 0.000 | 7.107 eV |
| ▸ | S27 | A" | 0.000 | 7.162 eV |
| ▸ | S28 | A' | 0.124 | 7.174 eV |
| ▸ | S29 | A" | 0.000 | 7.201 eV |
| ▸ | S30 | A" | 0.001 | 7.289 eV |
| ▸ | S31 | A' | 0.125 | 7.340 eV |
| ▸ | S32 | A' | 0.306 | 7.435 eV |
| ▸ | S33 | A" | 0.000 | 7.454 eV |
| ▸ | S34 | A" | 0.000 | 7.525 eV |
| ▸ | S35 | A" | 0.000 | 7.555 eV |
| ▸ | S36 | A" | 0.000 | 7.595 eV |
| ▸ | S37 | A' | 0.295 | 7.642 eV |
| ▸ | S38 | A" | 0.000 | 7.647 eV |
| ▸ | S39 | A" | 0.004 | 7.706 eV |
| ▸ | S40 | A" | 0.001 | 7.731 eV |
| ▸ | S41 | A' | 0.078 | 7.732 eV |
| ▸ | S42 | A" | 0.004 | 7.810 eV |
| ▸ | S43 | A' | 0.463 | 7.858 eV |
| ▸ | S44 | A" | 0.000 | 7.881 eV |
| ▸ | S45 | A' | 0.004 | 7.986 eV |
| ▸ | S46 | A" | 0.005 | 8.021 eV |
| ▸ | S47 | A' | 0.029 | 8.060 eV |
| ▸ | S48 | A" | 0.000 | 8.111 eV |
| ▸ | S49 | A" | 0.000 | 8.125 eV |
| ▸ | S50 | A" | 0.000 | 8.162 eV |
| ▸ | S51 | A" | 0.000 | 8.193 eV |
| ▸ | S52 | A" | 0.004 | 8.288 eV |
| ▸ | S53 | A" | 0.001 | 8.304 eV |
| ▸ | S54 | A" | 0.002 | 8.327 eV |
| ▸ | S55 | A' | 0.077 | 8.350 eV |
| ▸ | S56 | A" | 0.001 | 8.421 eV |
| ▸ | S57 | A' | 0.003 | 8.437 eV |
| ▸ | S58 | A" | 0.004 | 8.447 eV |
| ▸ | S59 | A" | 0.000 | 8.462 eV |
| ▸ | S60 | A" | 0.002 | 8.535 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18848.01
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:19:34
Added 2026-09-10 21:30:15
Legacy ID None
System
Full Name Naphtho[2,1-a]azulene
Short Name naphth(2,1-a)azulene
PubChem CID 164574
Formula C18H12
Mass 228.3 u
Point Group Cs
Orientation xy
Aliases naphth[2,1-a]azulene
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 |
|---|---|---|---|---|---|---|---|
| 1708 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix