TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | Au | 0.592 | 3.980 eV |
| ▸ | S2 | Bg | 0.000 | 4.046 eV |
| ▸ | S3 | Bu | 0.045 | 4.159 eV |
| ▸ | S4 | Bu | 0.008 | 4.186 eV |
| ▸ | S5 | Ag | 0.000 | 4.412 eV |
| ▸ | S6 | Au | 0.001 | 4.576 eV |
| ▸ | S7 | Ag | 0.000 | 4.781 eV |
| ▸ | S8 | Au | 0.000 | 4.803 eV |
| ▸ | S9 | Bg | 0.000 | 4.818 eV |
| ▸ | S10 | Bu | 0.045 | 4.995 eV |
| ▸ | S11 | Ag | 0.000 | 5.039 eV |
| ▸ | S12 | Au | 0.000 | 5.044 eV |
| ▸ | S13 | Bg | 0.000 | 5.114 eV |
| ▸ | S14 | Bu | 0.008 | 5.114 eV |
| ▸ | S15 | Bg | 0.000 | 5.307 eV |
| ▸ | S16 | Bg | 0.000 | 5.426 eV |
| ▸ | S17 | Bu | 0.002 | 5.454 eV |
| ▸ | S18 | Au | 0.000 | 5.505 eV |
| ▸ | S19 | Ag | 0.000 | 5.505 eV |
| ▸ | S20 | Bg | 0.000 | 5.645 eV |
| ▸ | S21 | Bg | 0.000 | 5.715 eV |
| ▸ | S22 | Bu | 0.090 | 5.715 eV |
| ▸ | S23 | Ag | 0.000 | 5.797 eV |
| ▸ | S24 | Ag | 0.000 | 6.115 eV |
| ▸ | S25 | Bu | 0.813 | 6.127 eV |
| ▸ | S26 | Bg | 0.000 | 6.221 eV |
| ▸ | S27 | Au | 0.016 | 6.259 eV |
| ▸ | S28 | Ag | 0.000 | 6.354 eV |
| ▸ | S29 | Bu | 0.001 | 6.360 eV |
| ▸ | S30 | Bg | 0.000 | 6.450 eV |
| ▸ | S31 | Au | 0.196 | 6.495 eV |
| ▸ | S32 | Ag | 0.000 | 6.519 eV |
| ▸ | S33 | Bu | 0.003 | 6.537 eV |
| ▸ | S34 | Bg | 0.000 | 6.561 eV |
| ▸ | S35 | Au | 0.224 | 6.626 eV |
| ▸ | S36 | Ag | 0.000 | 6.744 eV |
| ▸ | S37 | Bu | 0.001 | 6.758 eV |
| ▸ | S38 | Ag | 0.000 | 6.764 eV |
| ▸ | S39 | Au | 0.495 | 6.773 eV |
| ▸ | S40 | Bg | 0.000 | 6.785 eV |
| ▸ | S41 | Ag | 0.000 | 6.795 eV |
| ▸ | S42 | Ag | 0.000 | 6.899 eV |
| ▸ | S43 | Au | 0.001 | 6.899 eV |
| ▸ | S44 | Bg | 0.000 | 6.922 eV |
| ▸ | S45 | Au | 0.001 | 6.953 eV |
| ▸ | S46 | Bu | 0.002 | 6.969 eV |
| ▸ | S47 | Bg | 0.000 | 6.974 eV |
| ▸ | S48 | Ag | 0.000 | 7.065 eV |
| ▸ | S49 | Bu | 0.011 | 7.098 eV |
| ▸ | S50 | Bu | 0.006 | 7.117 eV |
| ▸ | S51 | Bg | 0.000 | 7.151 eV |
| ▸ | S52 | Au | 0.180 | 7.156 eV |
| ▸ | S53 | Ag | 0.000 | 7.175 eV |
| ▸ | S54 | Au | 0.375 | 7.192 eV |
| ▸ | S55 | Bg | 0.000 | 7.193 eV |
| ▸ | S56 | Au | 0.188 | 7.197 eV |
| ▸ | S57 | Ag | 0.000 | 7.202 eV |
| ▸ | S58 | Au | 0.072 | 7.255 eV |
| ▸ | S59 | Ag | 0.000 | 7.256 eV |
| ▸ | S60 | Bu | 0.000 | 7.275 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39220.70
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 07:34:43
Legacy ID None
System
Full Name 6,13-Dipyridin-4-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
Short Name CID1381898
Formula C24H12N4O4
Mass 420.4 u
Point Group C2h
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 1863 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix