TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.012 | 2.488 eV |
| ▸ | S2 | — | 0.094 | 3.801 eV |
| ▸ | S3 | — | 0.069 | 4.391 eV |
| ▸ | S4 | — | 0.642 | 4.811 eV |
| ▸ | S5 | — | 0.210 | 4.901 eV |
| ▸ | S6 | — | 0.388 | 5.456 eV |
| ▸ | S7 | — | 0.098 | 5.554 eV |
| ▸ | S8 | — | 0.330 | 5.727 eV |
| ▸ | S9 | — | 0.049 | 5.791 eV |
| ▸ | S10 | — | 0.352 | 5.890 eV |
| ▸ | S11 | — | 0.261 | 6.044 eV |
| ▸ | S12 | — | 0.017 | 6.187 eV |
| ▸ | S13 | — | 0.119 | 6.314 eV |
| ▸ | S14 | — | 0.015 | 6.399 eV |
| ▸ | S15 | — | 0.371 | 6.497 eV |
| ▸ | S16 | — | 0.107 | 6.599 eV |
| ▸ | S17 | — | 0.037 | 6.692 eV |
| ▸ | S18 | — | 0.003 | 6.744 eV |
| ▸ | S19 | — | 0.027 | 6.830 eV |
| ▸ | S20 | — | 0.002 | 6.838 eV |
| ▸ | S21 | — | 0.101 | 6.940 eV |
| ▸ | S22 | — | 0.027 | 6.987 eV |
| ▸ | S23 | — | 0.047 | 7.027 eV |
| ▸ | S24 | — | 0.590 | 7.233 eV |
| ▸ | S25 | — | 0.126 | 7.313 eV |
| ▸ | S26 | — | 0.005 | 7.319 eV |
| ▸ | S27 | — | 0.007 | 7.337 eV |
| ▸ | S28 | — | 0.594 | 7.366 eV |
| ▸ | S29 | — | 0.126 | 7.447 eV |
| ▸ | S30 | — | 0.021 | 7.517 eV |
| ▸ | S31 | — | 0.026 | 7.599 eV |
| ▸ | S32 | — | 0.151 | 7.607 eV |
| ▸ | S33 | — | 0.007 | 7.681 eV |
| ▸ | S34 | — | 0.013 | 7.708 eV |
| ▸ | S35 | — | 0.004 | 7.729 eV |
| ▸ | S36 | — | 0.015 | 7.735 eV |
| ▸ | S37 | — | 0.008 | 7.773 eV |
| ▸ | S38 | — | 0.005 | 7.814 eV |
| ▸ | S39 | — | 0.003 | 7.884 eV |
| ▸ | S40 | — | 0.009 | 7.907 eV |
| ▸ | S41 | — | 0.002 | 8.011 eV |
| ▸ | S42 | — | 0.065 | 8.018 eV |
| ▸ | S43 | — | 0.054 | 8.037 eV |
| ▸ | S44 | — | 0.019 | 8.056 eV |
| ▸ | S45 | — | 0.034 | 8.072 eV |
| ▸ | S46 | — | 0.047 | 8.124 eV |
| ▸ | S47 | — | 0.111 | 8.131 eV |
| ▸ | S48 | — | 0.004 | 8.163 eV |
| ▸ | S49 | — | 0.013 | 8.206 eV |
| ▸ | S50 | — | 0.007 | 8.251 eV |
| ▸ | S51 | — | 0.024 | 8.263 eV |
| ▸ | S52 | — | 0.082 | 8.282 eV |
| ▸ | S53 | — | 0.015 | 8.356 eV |
| ▸ | S54 | — | 0.005 | 8.410 eV |
| ▸ | S55 | — | 0.044 | 8.433 eV |
| ▸ | S56 | — | 0.019 | 8.456 eV |
| ▸ | S57 | — | 0.028 | 8.495 eV |
| ▸ | S58 | — | 0.014 | 8.500 eV |
| ▸ | S59 | — | 0.020 | 8.521 eV |
| ▸ | S60 | — | 0.041 | 8.555 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19283.84
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:38:37
Added 2026-09-10 19:53:09
Legacy ID None
System
Full Name 3-Azulen-1-ylbenzonitrile
Short Name 3-azulen-1-ylbenzonitrile
PubChem CID 122206705
Formula C17H11N
Mass 229.3 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 |
|---|---|---|---|---|---|---|---|
| 1283 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix