TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.597 | 3.984 eV |
| ▸ | S2 | B1 | 0.004 | 4.056 eV |
| ▸ | S3 | B2 | 0.054 | 4.173 eV |
| ▸ | S4 | A1 | 0.001 | 4.192 eV |
| ▸ | S5 | B2 | 0.000 | 4.411 eV |
| ▸ | S6 | A2 | 0.000 | 4.594 eV |
| ▸ | S7 | A2 | 0.000 | 4.955 eV |
| ▸ | S8 | A1 | 0.000 | 4.991 eV |
| ▸ | S9 | B1 | 0.000 | 4.992 eV |
| ▸ | S10 | B2 | 0.031 | 5.137 eV |
| ▸ | S11 | A2 | 0.000 | 5.177 eV |
| ▸ | S12 | B2 | 0.008 | 5.186 eV |
| ▸ | S13 | A2 | 0.000 | 5.341 eV |
| ▸ | S14 | A2 | 0.000 | 5.408 eV |
| ▸ | S15 | B2 | 0.005 | 5.409 eV |
| ▸ | S16 | A2 | 0.000 | 5.638 eV |
| ▸ | S17 | B2 | 0.001 | 5.706 eV |
| ▸ | S18 | A2 | 0.000 | 5.706 eV |
| ▸ | S19 | B1 | 0.126 | 5.764 eV |
| ▸ | S20 | A1 | 0.017 | 5.770 eV |
| ▸ | S21 | A1 | 0.000 | 5.810 eV |
| ▸ | S22 | B1 | 0.002 | 5.836 eV |
| ▸ | S23 | A1 | 0.000 | 5.841 eV |
| ▸ | S24 | B2 | 0.757 | 6.130 eV |
| ▸ | S25 | B2 | 0.102 | 6.151 eV |
| ▸ | S26 | B1 | 0.000 | 6.224 eV |
| ▸ | S27 | A2 | 0.000 | 6.294 eV |
| ▸ | S28 | A1 | 0.000 | 6.364 eV |
| ▸ | S29 | A1 | 0.000 | 6.373 eV |
| ▸ | S30 | B1 | 0.000 | 6.487 eV |
| ▸ | S31 | B1 | 0.282 | 6.633 eV |
| ▸ | S32 | B1 | 0.133 | 6.686 eV |
| ▸ | S33 | A1 | 0.028 | 6.696 eV |
| ▸ | S34 | B2 | 0.000 | 6.705 eV |
| ▸ | S35 | A2 | 0.000 | 6.708 eV |
| ▸ | S36 | A1 | 0.000 | 6.746 eV |
| ▸ | S37 | B2 | 0.000 | 6.749 eV |
| ▸ | S38 | A1 | 0.001 | 6.771 eV |
| ▸ | S39 | B1 | 0.017 | 6.785 eV |
| ▸ | S40 | A2 | 0.000 | 6.870 eV |
| ▸ | S41 | B2 | 0.001 | 6.871 eV |
| ▸ | S42 | B1 | 0.009 | 6.911 eV |
| ▸ | S43 | B1 | 0.307 | 6.938 eV |
| ▸ | S44 | A2 | 0.000 | 6.940 eV |
| ▸ | S45 | A1 | 0.000 | 6.949 eV |
| ▸ | S46 | A2 | 0.000 | 7.002 eV |
| ▸ | S47 | A1 | 0.004 | 7.014 eV |
| ▸ | S48 | B1 | 0.001 | 7.014 eV |
| ▸ | S49 | A1 | 0.000 | 7.039 eV |
| ▸ | S50 | B1 | 0.103 | 7.047 eV |
| ▸ | S51 | A1 | 0.001 | 7.063 eV |
| ▸ | S52 | B2 | 0.000 | 7.077 eV |
| ▸ | S53 | A2 | 0.000 | 7.203 eV |
| ▸ | S54 | B2 | 0.038 | 7.279 eV |
| ▸ | S55 | B1 | 0.004 | 7.285 eV |
| ▸ | S56 | A1 | 0.000 | 7.286 eV |
| ▸ | S57 | A2 | 0.000 | 7.287 eV |
| ▸ | S58 | B1 | 2.568 | 7.297 eV |
| ▸ | S59 | A1 | 0.001 | 7.298 eV |
| ▸ | S60 | B1 | 0.025 | 7.310 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39220.96
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 09:47:51
Added 2026-09-14 08:37:10
Legacy ID None
System
Full Name 2,7-Dipyridin-2-ylbenzo[lmn]-3,8-phenanthroline-1,3,6,8(2H,7H)-tetrone
Short Name CID969481
PubChem CID 969481
Formula C24H12N4O4
Mass 420.4 u
Point Group C2v
Orientation xy
Aliases
2,7-di(pyridin-2-yl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
2,7-di(pyridin-2-yl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
6,13-dipyridin-2-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
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 |
|---|---|---|---|---|---|---|---|
| 1993 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix