TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.301 | 3.855 eV |
| ▸ | S2 | — | 0.010 | 4.083 eV |
| ▸ | S3 | — | 0.125 | 4.507 eV |
| ▸ | S4 | — | 0.004 | 4.594 eV |
| ▸ | S5 | — | 0.473 | 4.730 eV |
| ▸ | S6 | — | 0.002 | 4.749 eV |
| ▸ | S7 | — | 0.033 | 4.977 eV |
| ▸ | S8 | — | 0.001 | 5.253 eV |
| ▸ | S9 | — | 0.002 | 5.291 eV |
| ▸ | S10 | — | 0.003 | 5.369 eV |
| ▸ | S11 | — | 0.828 | 5.413 eV |
| ▸ | S12 | — | 0.067 | 5.531 eV |
| ▸ | S13 | — | 0.013 | 5.581 eV |
| ▸ | S14 | — | 0.012 | 5.601 eV |
| ▸ | S15 | — | 0.043 | 5.676 eV |
| ▸ | S16 | — | 0.073 | 5.738 eV |
| ▸ | S17 | — | 0.207 | 5.897 eV |
| ▸ | S18 | — | 0.437 | 5.928 eV |
| ▸ | S19 | — | 0.024 | 6.025 eV |
| ▸ | S20 | — | 0.077 | 6.151 eV |
| ▸ | S21 | — | 0.420 | 6.189 eV |
| ▸ | S22 | — | 0.057 | 6.222 eV |
| ▸ | S23 | — | 0.372 | 6.285 eV |
| ▸ | S24 | — | 0.208 | 6.361 eV |
| ▸ | S25 | — | 0.071 | 6.519 eV |
| ▸ | S26 | — | 0.001 | 6.523 eV |
| ▸ | S27 | — | 0.005 | 6.554 eV |
| ▸ | S28 | — | 0.024 | 6.572 eV |
| ▸ | S29 | — | 0.078 | 6.631 eV |
| ▸ | S30 | — | 0.110 | 6.653 eV |
| ▸ | S31 | — | 0.041 | 6.677 eV |
| ▸ | S32 | — | 0.136 | 6.743 eV |
| ▸ | S33 | — | 0.145 | 6.767 eV |
| ▸ | S34 | — | 0.020 | 6.838 eV |
| ▸ | S35 | — | 0.316 | 6.885 eV |
| ▸ | S36 | — | 0.038 | 6.933 eV |
| ▸ | S37 | — | 0.013 | 6.977 eV |
| ▸ | S38 | — | 0.051 | 6.988 eV |
| ▸ | S39 | — | 0.106 | 7.009 eV |
| ▸ | S40 | — | 0.004 | 7.075 eV |
| ▸ | S41 | — | 0.024 | 7.090 eV |
| ▸ | S42 | — | 0.029 | 7.094 eV |
| ▸ | S43 | — | 0.006 | 7.132 eV |
| ▸ | S44 | — | 0.029 | 7.142 eV |
| ▸ | S45 | — | 0.029 | 7.211 eV |
| ▸ | S46 | — | 0.009 | 7.222 eV |
| ▸ | S47 | — | 0.020 | 7.272 eV |
| ▸ | S48 | — | 0.029 | 7.304 eV |
| ▸ | S49 | — | 0.016 | 7.328 eV |
| ▸ | S50 | — | 0.001 | 7.337 eV |
| ▸ | S51 | — | 0.004 | 7.375 eV |
| ▸ | S52 | — | 0.184 | 7.452 eV |
| ▸ | S53 | — | 0.130 | 7.549 eV |
| ▸ | S54 | — | 0.009 | 7.561 eV |
| ▸ | S55 | — | 0.054 | 7.573 eV |
| ▸ | S56 | — | 0.106 | 7.635 eV |
| ▸ | S57 | — | 0.018 | 7.657 eV |
| ▸ | S58 | — | 0.012 | 7.660 eV |
| ▸ | S59 | — | 0.002 | 7.674 eV |
| ▸ | S60 | — | 0.013 | 7.715 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28082.70
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:16:33
Added 2026-09-10 20:38:55
Legacy ID None
System
Full Name 12-Pyridin-3-ylacenaphthyleno[2,1-g]isoquinoline
Short Name CID15349685
PubChem CID 15349685
Formula C24H14N2
Mass 330.4 u
Point Group C1
Orientation xy
Aliases 12-(3-Pyridyl)acenaphtho[1,2-g]isochinoline
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 |
|---|---|---|---|---|---|---|---|
| 1500 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix