TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.598 | 3.982 eV |
| ▸ | S2 | Ag | 0.000 | 4.035 eV |
| ▸ | S3 | Au | 0.050 | 4.161 eV |
| ▸ | S4 | Bu | 0.001 | 4.168 eV |
| ▸ | S5 | Bg | 0.000 | 4.424 eV |
| ▸ | S6 | Au | 0.005 | 4.601 eV |
| ▸ | S7 | Bg | 0.000 | 4.673 eV |
| ▸ | S8 | Ag | 0.000 | 4.742 eV |
| ▸ | S9 | Bu | 0.000 | 4.746 eV |
| ▸ | S10 | Au | 0.031 | 4.807 eV |
| ▸ | S11 | Bg | 0.000 | 5.141 eV |
| ▸ | S12 | Au | 0.011 | 5.145 eV |
| ▸ | S13 | Bg | 0.000 | 5.263 eV |
| ▸ | S14 | Bg | 0.000 | 5.377 eV |
| ▸ | S15 | Au | 0.007 | 5.392 eV |
| ▸ | S16 | Au | 0.000 | 5.407 eV |
| ▸ | S17 | Bg | 0.000 | 5.407 eV |
| ▸ | S18 | Ag | 0.000 | 5.542 eV |
| ▸ | S19 | Bu | 0.000 | 5.547 eV |
| ▸ | S20 | Bg | 0.000 | 5.653 eV |
| ▸ | S21 | Bu | 0.126 | 5.749 eV |
| ▸ | S22 | Ag | 0.000 | 5.753 eV |
| ▸ | S23 | Ag | 0.000 | 5.803 eV |
| ▸ | S24 | Bg | 0.000 | 6.100 eV |
| ▸ | S25 | Au | 0.829 | 6.136 eV |
| ▸ | S26 | Ag | 0.000 | 6.214 eV |
| ▸ | S27 | Au | 0.002 | 6.235 eV |
| ▸ | S28 | Ag | 0.000 | 6.358 eV |
| ▸ | S29 | Bu | 0.053 | 6.364 eV |
| ▸ | S30 | Bg | 0.000 | 6.451 eV |
| ▸ | S31 | Ag | 0.000 | 6.458 eV |
| ▸ | S32 | Au | 0.001 | 6.464 eV |
| ▸ | S33 | Bu | 0.122 | 6.504 eV |
| ▸ | S34 | Ag | 0.000 | 6.557 eV |
| ▸ | S35 | Bu | 0.526 | 6.631 eV |
| ▸ | S36 | Ag | 0.000 | 6.710 eV |
| ▸ | S37 | Bu | 0.033 | 6.713 eV |
| ▸ | S38 | Bg | 0.000 | 6.738 eV |
| ▸ | S39 | Ag | 0.000 | 6.753 eV |
| ▸ | S40 | Bu | 0.036 | 6.878 eV |
| ▸ | S41 | Au | 0.000 | 6.913 eV |
| ▸ | S42 | Ag | 0.000 | 6.918 eV |
| ▸ | S43 | Bg | 0.000 | 6.972 eV |
| ▸ | S44 | Bu | 0.000 | 7.019 eV |
| ▸ | S45 | Ag | 0.000 | 7.062 eV |
| ▸ | S46 | Bg | 0.000 | 7.073 eV |
| ▸ | S47 | Ag | 0.000 | 7.142 eV |
| ▸ | S48 | Au | 0.025 | 7.159 eV |
| ▸ | S49 | Bg | 0.000 | 7.160 eV |
| ▸ | S50 | Au | 0.005 | 7.168 eV |
| ▸ | S51 | Bg | 0.000 | 7.171 eV |
| ▸ | S52 | Bu | 0.044 | 7.192 eV |
| ▸ | S53 | Au | 0.090 | 7.223 eV |
| ▸ | S54 | Ag | 0.000 | 7.235 eV |
| ▸ | S55 | Bu | 0.005 | 7.235 eV |
| ▸ | S56 | Ag | 0.000 | 7.253 eV |
| ▸ | S57 | Au | 0.006 | 7.253 eV |
| ▸ | S58 | Bu | 1.282 | 7.265 eV |
| ▸ | S59 | Bg | 0.000 | 7.265 eV |
| ▸ | S60 | Ag | 0.000 | 7.282 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39220.71
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 09:47:46
Added 2026-09-14 07:18:30
Legacy ID None
System
Full Name 2,7-DI-3-Pyridinylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
Short Name CID12073701
PubChem CID 12073701
Formula C24H12N4O4
Mass 420.4 u
Point Group C2h
Orientation yz
Aliases
2,7-di(pyridin-3-yl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
6,13-dipyridin-3-yl-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1832 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix