TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.585 | 3.988 eV |
| ▸ | S2 | B2 | 0.001 | 4.067 eV |
| ▸ | S3 | B1 | 0.060 | 4.175 eV |
| ▸ | S4 | A1 | 0.000 | 4.183 eV |
| ▸ | S5 | B2 | 0.000 | 4.451 eV |
| ▸ | S6 | B1 | 0.001 | 4.463 eV |
| ▸ | S7 | A1 | 0.000 | 4.468 eV |
| ▸ | S8 | A2 | 0.000 | 4.637 eV |
| ▸ | S9 | A2 | 0.000 | 5.010 eV |
| ▸ | S10 | B1 | 0.028 | 5.197 eV |
| ▸ | S11 | A2 | 0.000 | 5.294 eV |
| ▸ | S12 | A1 | 0.000 | 5.388 eV |
| ▸ | S13 | B2 | 0.000 | 5.396 eV |
| ▸ | S14 | A2 | 0.000 | 5.403 eV |
| ▸ | S15 | B1 | 0.001 | 5.428 eV |
| ▸ | S16 | A2 | 0.000 | 5.659 eV |
| ▸ | S17 | B1 | 0.001 | 5.749 eV |
| ▸ | S18 | A2 | 0.000 | 5.754 eV |
| ▸ | S19 | A1 | 0.000 | 5.765 eV |
| ▸ | S20 | B2 | 0.321 | 5.939 eV |
| ▸ | S21 | B1 | 0.000 | 5.944 eV |
| ▸ | S22 | A1 | 0.092 | 5.959 eV |
| ▸ | S23 | A2 | 0.000 | 5.978 eV |
| ▸ | S24 | B1 | 0.812 | 6.148 eV |
| ▸ | S25 | B1 | 0.059 | 6.193 eV |
| ▸ | S26 | B2 | 0.000 | 6.218 eV |
| ▸ | S27 | A2 | 0.000 | 6.241 eV |
| ▸ | S28 | B1 | 0.010 | 6.256 eV |
| ▸ | S29 | A2 | 0.000 | 6.325 eV |
| ▸ | S30 | A1 | 0.000 | 6.374 eV |
| ▸ | S31 | A1 | 0.001 | 6.379 eV |
| ▸ | S32 | B2 | 0.028 | 6.493 eV |
| ▸ | S33 | B2 | 0.367 | 6.609 eV |
| ▸ | S34 | A1 | 0.017 | 6.623 eV |
| ▸ | S35 | B2 | 0.015 | 6.638 eV |
| ▸ | S36 | B1 | 0.000 | 6.717 eV |
| ▸ | S37 | A2 | 0.000 | 6.767 eV |
| ▸ | S38 | A1 | 0.000 | 6.770 eV |
| ▸ | S39 | A1 | 0.000 | 6.789 eV |
| ▸ | S40 | B2 | 0.099 | 6.819 eV |
| ▸ | S41 | A2 | 0.000 | 6.855 eV |
| ▸ | S42 | B1 | 0.002 | 6.855 eV |
| ▸ | S43 | B1 | 0.000 | 6.909 eV |
| ▸ | S44 | B1 | 0.002 | 6.923 eV |
| ▸ | S45 | A2 | 0.000 | 6.932 eV |
| ▸ | S46 | A1 | 0.001 | 6.944 eV |
| ▸ | S47 | B2 | 0.033 | 6.976 eV |
| ▸ | S48 | B2 | 0.000 | 6.994 eV |
| ▸ | S49 | A2 | 0.000 | 7.011 eV |
| ▸ | S50 | A1 | 0.002 | 7.040 eV |
| ▸ | S51 | B2 | 0.011 | 7.051 eV |
| ▸ | S52 | A2 | 0.000 | 7.055 eV |
| ▸ | S53 | A1 | 0.000 | 7.056 eV |
| ▸ | S54 | B2 | 0.025 | 7.061 eV |
| ▸ | S55 | B1 | 0.000 | 7.069 eV |
| ▸ | S56 | A2 | 0.000 | 7.088 eV |
| ▸ | S57 | A1 | 0.000 | 7.097 eV |
| ▸ | S58 | B2 | 0.001 | 7.100 eV |
| ▸ | S59 | B1 | 0.002 | 7.135 eV |
| ▸ | S60 | A1 | 0.001 | 7.144 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -56680.18
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 10:44:58
Added 2026-09-14 07:42:47
Legacy ID None
System
Full Name 2,7-Di-1,3-thiazol-2-ylbenzo[lmn]-3,8-phenanthroline-1,3,6,8(2H,7H)-tetrone
Short Name CID1549160
PubChem CID 1549160
Formula C20H8N4O4S2
Mass 432.4 u
Point Group C2v
Orientation yx
Aliases
2,7-di(1,3-thiazol-2-yl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
6,13-bis(1,3-thiazol-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
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1879 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix