TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.065 | 3.301 eV |
| ▸ | S2 | A' | 0.041 | 3.512 eV |
| ▸ | S3 | A" | 0.000 | 3.870 eV |
| ▸ | S4 | A' | 1.228 | 4.197 eV |
| ▸ | S5 | A' | 0.018 | 4.332 eV |
| ▸ | S6 | A" | 0.005 | 4.373 eV |
| ▸ | S7 | A' | 0.735 | 4.382 eV |
| ▸ | S8 | A' | 0.369 | 4.706 eV |
| ▸ | S9 | A' | 0.067 | 4.810 eV |
| ▸ | S10 | A' | 0.911 | 5.152 eV |
| ▸ | S11 | A' | 0.025 | 5.409 eV |
| ▸ | S12 | A' | 0.955 | 5.463 eV |
| ▸ | S13 | A" | 0.004 | 5.513 eV |
| ▸ | S14 | A' | 0.572 | 5.560 eV |
| ▸ | S15 | A' | 0.002 | 5.582 eV |
| ▸ | S16 | A' | 0.018 | 5.733 eV |
| ▸ | S17 | A' | 0.003 | 5.842 eV |
| ▸ | S18 | A" | 0.000 | 5.869 eV |
| ▸ | S19 | A' | 0.175 | 5.927 eV |
| ▸ | S20 | A" | 0.000 | 6.010 eV |
| ▸ | S21 | A" | 0.000 | 6.145 eV |
| ▸ | S22 | A' | 0.488 | 6.156 eV |
| ▸ | S23 | A' | 0.006 | 6.277 eV |
| ▸ | S24 | A" | 0.000 | 6.329 eV |
| ▸ | S25 | A' | 0.047 | 6.338 eV |
| ▸ | S26 | A' | 0.014 | 6.450 eV |
| ▸ | S27 | A" | 0.000 | 6.464 eV |
| ▸ | S28 | A' | 0.037 | 6.525 eV |
| ▸ | S29 | A' | 0.218 | 6.552 eV |
| ▸ | S30 | A" | 0.000 | 6.616 eV |
| ▸ | S31 | A' | 0.252 | 6.623 eV |
| ▸ | S32 | A' | 0.014 | 6.674 eV |
| ▸ | S33 | A' | 0.025 | 6.718 eV |
| ▸ | S34 | A" | 0.000 | 6.737 eV |
| ▸ | S35 | A' | 0.316 | 6.754 eV |
| ▸ | S36 | A" | 0.000 | 6.822 eV |
| ▸ | S37 | A" | 0.000 | 6.887 eV |
| ▸ | S38 | A' | 0.013 | 6.892 eV |
| ▸ | S39 | A" | 0.001 | 6.908 eV |
| ▸ | S40 | A' | 0.006 | 7.020 eV |
| ▸ | S41 | A" | 0.000 | 7.026 eV |
| ▸ | S42 | A' | 0.022 | 7.041 eV |
| ▸ | S43 | A' | 0.018 | 7.084 eV |
| ▸ | S44 | A' | 0.043 | 7.139 eV |
| ▸ | S45 | A" | 0.001 | 7.262 eV |
| ▸ | S46 | A" | 0.000 | 7.302 eV |
| ▸ | S47 | A' | 0.037 | 7.306 eV |
| ▸ | S48 | A" | 0.000 | 7.321 eV |
| ▸ | S49 | A" | 0.000 | 7.347 eV |
| ▸ | S50 | A' | 0.001 | 7.398 eV |
| ▸ | S51 | A' | 0.066 | 7.438 eV |
| ▸ | S52 | A" | 0.002 | 7.498 eV |
| ▸ | S53 | A" | 0.000 | 7.510 eV |
| ▸ | S54 | A" | 0.000 | 7.553 eV |
| ▸ | S55 | A' | 0.006 | 7.565 eV |
| ▸ | S56 | A" | 0.000 | 7.573 eV |
| ▸ | S57 | A' | 0.033 | 7.580 eV |
| ▸ | S58 | A' | 0.110 | 7.642 eV |
| ▸ | S59 | A" | 0.001 | 7.662 eV |
| ▸ | S60 | A" | 0.000 | 7.687 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28082.06
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:29:24
Added 2026-09-10 20:42:55
Legacy ID None
System
Full Name 6,7-Diazahexacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{16,25}.0^{18,23}]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
Short Name CID23293717
PubChem CID 23293717
Formula C24H14N2
Mass 330.4 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1513 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix