TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.011 | 2.502 eV |
| ▸ | S2 | — | 0.219 | 3.706 eV |
| ▸ | S3 | — | 0.556 | 4.616 eV |
| ▸ | S4 | — | 0.047 | 4.770 eV |
| ▸ | S5 | — | 0.147 | 4.867 eV |
| ▸ | S6 | — | 0.373 | 4.881 eV |
| ▸ | S7 | — | 0.053 | 5.132 eV |
| ▸ | S8 | — | 0.002 | 5.330 eV |
| ▸ | S9 | — | 0.368 | 5.583 eV |
| ▸ | S10 | — | 0.071 | 5.885 eV |
| ▸ | S11 | — | 0.206 | 5.976 eV |
| ▸ | S12 | — | 0.085 | 6.239 eV |
| ▸ | S13 | — | 0.009 | 6.362 eV |
| ▸ | S14 | — | 0.076 | 6.368 eV |
| ▸ | S15 | — | 0.026 | 6.397 eV |
| ▸ | S16 | — | 0.019 | 6.441 eV |
| ▸ | S17 | — | 0.072 | 6.537 eV |
| ▸ | S18 | — | 0.153 | 6.642 eV |
| ▸ | S19 | — | 0.226 | 6.755 eV |
| ▸ | S20 | — | 0.007 | 6.798 eV |
| ▸ | S21 | — | 0.191 | 6.826 eV |
| ▸ | S22 | — | 0.047 | 6.855 eV |
| ▸ | S23 | — | 0.181 | 6.926 eV |
| ▸ | S24 | — | 0.016 | 7.110 eV |
| ▸ | S25 | — | 0.041 | 7.171 eV |
| ▸ | S26 | — | 0.065 | 7.321 eV |
| ▸ | S27 | — | 0.190 | 7.327 eV |
| ▸ | S28 | — | 0.247 | 7.345 eV |
| ▸ | S29 | — | 0.095 | 7.442 eV |
| ▸ | S30 | — | 0.097 | 7.485 eV |
| ▸ | S31 | — | 0.027 | 7.578 eV |
| ▸ | S32 | — | 0.027 | 7.594 eV |
| ▸ | S33 | — | 0.056 | 7.626 eV |
| ▸ | S34 | — | 0.109 | 7.668 eV |
| ▸ | S35 | — | 0.005 | 7.761 eV |
| ▸ | S36 | — | 0.006 | 7.901 eV |
| ▸ | S37 | — | 0.004 | 7.935 eV |
| ▸ | S38 | — | 0.180 | 8.001 eV |
| ▸ | S39 | — | 0.051 | 8.051 eV |
| ▸ | S40 | — | 0.006 | 8.061 eV |
| ▸ | S41 | — | 0.059 | 8.087 eV |
| ▸ | S42 | — | 0.001 | 8.124 eV |
| ▸ | S43 | — | 0.059 | 8.168 eV |
| ▸ | S44 | — | 0.011 | 8.198 eV |
| ▸ | S45 | — | 0.272 | 8.211 eV |
| ▸ | S46 | — | 0.050 | 8.234 eV |
| ▸ | S47 | — | 0.033 | 8.281 eV |
| ▸ | S48 | — | 0.008 | 8.307 eV |
| ▸ | S49 | — | 0.272 | 8.392 eV |
| ▸ | S50 | — | 0.083 | 8.416 eV |
| ▸ | S51 | — | 0.208 | 8.553 eV |
| ▸ | S52 | — | 0.013 | 8.581 eV |
| ▸ | S53 | — | 0.012 | 8.587 eV |
| ▸ | S54 | — | 0.003 | 8.649 eV |
| ▸ | S55 | — | 0.009 | 8.684 eV |
| ▸ | S56 | — | 0.009 | 8.718 eV |
| ▸ | S57 | — | 0.011 | 8.753 eV |
| ▸ | S58 | — | 0.007 | 8.766 eV |
| ▸ | S59 | — | 0.003 | 8.807 eV |
| ▸ | S60 | — | 0.015 | 8.811 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -17210.41
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:32:03
Added 2026-09-10 19:31:50
Legacy ID None
System
Full Name 2-Azulen-1-ylpyridine
Short Name 1-pyridylazulene
PubChem CID 15445930
Formula C15H11N
Mass 205.3 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 |
|---|---|---|---|---|---|---|---|
| 1168 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix