TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.062 | 3.618 eV |
| ▸ | S2 | — | 0.044 | 3.815 eV |
| ▸ | S3 | — | 0.001 | 4.330 eV |
| ▸ | S4 | — | 0.629 | 4.370 eV |
| ▸ | S5 | — | 1.302 | 4.483 eV |
| ▸ | S6 | — | 0.137 | 4.856 eV |
| ▸ | S7 | — | 0.198 | 4.889 eV |
| ▸ | S8 | — | 0.004 | 4.931 eV |
| ▸ | S9 | — | 0.023 | 5.052 eV |
| ▸ | S10 | — | 0.005 | 5.245 eV |
| ▸ | S11 | — | 0.043 | 5.309 eV |
| ▸ | S12 | — | 0.103 | 5.394 eV |
| ▸ | S13 | — | 0.165 | 5.406 eV |
| ▸ | S14 | — | 0.203 | 5.487 eV |
| ▸ | S15 | — | 0.032 | 5.553 eV |
| ▸ | S16 | — | 0.075 | 5.616 eV |
| ▸ | S17 | — | 0.028 | 5.690 eV |
| ▸ | S18 | — | 0.218 | 5.846 eV |
| ▸ | S19 | — | 0.318 | 5.865 eV |
| ▸ | S20 | — | 0.160 | 5.948 eV |
| ▸ | S21 | — | 0.013 | 5.996 eV |
| ▸ | S22 | — | 0.001 | 6.074 eV |
| ▸ | S23 | — | 0.033 | 6.163 eV |
| ▸ | S24 | — | 0.307 | 6.224 eV |
| ▸ | S25 | — | 0.036 | 6.241 eV |
| ▸ | S26 | — | 0.437 | 6.334 eV |
| ▸ | S27 | — | 0.028 | 6.393 eV |
| ▸ | S28 | — | 0.054 | 6.406 eV |
| ▸ | S29 | — | 0.001 | 6.427 eV |
| ▸ | S30 | — | 0.028 | 6.460 eV |
| ▸ | S31 | — | 0.062 | 6.539 eV |
| ▸ | S32 | — | 0.100 | 6.682 eV |
| ▸ | S33 | — | 0.038 | 6.704 eV |
| ▸ | S34 | — | 0.061 | 6.746 eV |
| ▸ | S35 | — | 0.001 | 6.776 eV |
| ▸ | S36 | — | 0.007 | 6.811 eV |
| ▸ | S37 | — | 0.017 | 6.849 eV |
| ▸ | S38 | — | 0.003 | 6.857 eV |
| ▸ | S39 | — | 0.095 | 6.876 eV |
| ▸ | S40 | — | 0.056 | 6.903 eV |
| ▸ | S41 | — | 0.056 | 6.953 eV |
| ▸ | S42 | — | 0.090 | 6.972 eV |
| ▸ | S43 | — | 0.009 | 7.005 eV |
| ▸ | S44 | — | 0.121 | 7.014 eV |
| ▸ | S45 | — | 0.017 | 7.074 eV |
| ▸ | S46 | — | 0.007 | 7.116 eV |
| ▸ | S47 | — | 0.314 | 7.136 eV |
| ▸ | S48 | — | 0.078 | 7.209 eV |
| ▸ | S49 | — | 0.013 | 7.225 eV |
| ▸ | S50 | — | 0.104 | 7.237 eV |
| ▸ | S51 | — | 0.064 | 7.280 eV |
| ▸ | S52 | — | 0.004 | 7.328 eV |
| ▸ | S53 | — | 0.017 | 7.360 eV |
| ▸ | S54 | — | 0.038 | 7.379 eV |
| ▸ | S55 | — | 0.009 | 7.389 eV |
| ▸ | S56 | — | 0.007 | 7.395 eV |
| ▸ | S57 | — | 0.096 | 7.447 eV |
| ▸ | S58 | — | 0.160 | 7.452 eV |
| ▸ | S59 | — | 0.026 | 7.480 eV |
| ▸ | S60 | — | 0.033 | 7.505 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39371.70
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:05:15
Added 2026-09-14 08:06:54
Legacy ID None
System
Full Name 7-Pyridin-3-yl-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione
Short Name CID5330677
PubChem CID 5330677
Formula C28H18N4O2
Mass 442.5 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 |
|---|---|---|---|---|---|---|---|
| 1926 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix