TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Au | 1.378 | 2.731 eV |
| ▸ | S2 | Ag | 0.000 | 3.473 eV |
| ▸ | S3 | Au | 0.000 | 3.480 eV |
| ▸ | S4 | Ag | 0.000 | 3.587 eV |
| ▸ | S5 | Ag | 0.000 | 3.794 eV |
| ▸ | S6 | Ag | 0.000 | 3.851 eV |
| ▸ | S7 | Au | 0.065 | 3.926 eV |
| ▸ | S8 | Ag | 0.000 | 4.102 eV |
| ▸ | S9 | Au | 0.021 | 4.390 eV |
| ▸ | S10 | Ag | 0.000 | 4.436 eV |
| ▸ | S11 | Au | 0.027 | 4.515 eV |
| ▸ | S12 | Ag | 0.000 | 4.578 eV |
| ▸ | S13 | Ag | 0.000 | 4.784 eV |
| ▸ | S14 | Ag | 0.000 | 4.843 eV |
| ▸ | S15 | Au | 0.080 | 4.847 eV |
| ▸ | S16 | Au | 0.016 | 5.109 eV |
| ▸ | S17 | Au | 0.119 | 5.172 eV |
| ▸ | S18 | Ag | 0.000 | 5.246 eV |
| ▸ | S19 | Au | 0.879 | 5.260 eV |
| ▸ | S20 | Ag | 0.000 | 5.349 eV |
| ▸ | S21 | Au | 0.459 | 5.393 eV |
| ▸ | S22 | Au | 0.125 | 5.436 eV |
| ▸ | S23 | Au | 0.056 | 5.457 eV |
| ▸ | S24 | Ag | 0.000 | 5.459 eV |
| ▸ | S25 | Ag | 0.000 | 5.549 eV |
| ▸ | S26 | Au | 0.228 | 5.564 eV |
| ▸ | S27 | Ag | 0.000 | 5.724 eV |
| ▸ | S28 | Au | 0.270 | 5.751 eV |
| ▸ | S29 | Ag | 0.000 | 5.816 eV |
| ▸ | S30 | Au | 0.221 | 5.835 eV |
| ▸ | S31 | Au | 0.057 | 5.908 eV |
| ▸ | S32 | Ag | 0.000 | 5.947 eV |
| ▸ | S33 | Ag | 0.000 | 6.000 eV |
| ▸ | S34 | Au | 0.026 | 6.023 eV |
| ▸ | S35 | Au | 0.797 | 6.065 eV |
| ▸ | S36 | Ag | 0.000 | 6.078 eV |
| ▸ | S37 | Au | 0.325 | 6.124 eV |
| ▸ | S38 | Au | 0.031 | 6.161 eV |
| ▸ | S39 | Ag | 0.000 | 6.185 eV |
| ▸ | S40 | Au | 0.014 | 6.224 eV |
| ▸ | S41 | Au | 0.428 | 6.302 eV |
| ▸ | S42 | Ag | 0.000 | 6.306 eV |
| ▸ | S43 | Ag | 0.000 | 6.355 eV |
| ▸ | S44 | Au | 0.118 | 6.370 eV |
| ▸ | S45 | Ag | 0.000 | 6.385 eV |
| ▸ | S46 | Au | 0.862 | 6.410 eV |
| ▸ | S47 | Ag | 0.000 | 6.437 eV |
| ▸ | S48 | Au | 0.021 | 6.486 eV |
| ▸ | S49 | Ag | 0.000 | 6.516 eV |
| ▸ | S50 | Au | 0.099 | 6.526 eV |
| ▸ | S51 | Ag | 0.000 | 6.547 eV |
| ▸ | S52 | Au | 0.183 | 6.578 eV |
| ▸ | S53 | Ag | 0.000 | 6.605 eV |
| ▸ | S54 | Au | 0.043 | 6.648 eV |
| ▸ | S55 | Au | 0.002 | 6.653 eV |
| ▸ | S56 | Ag | 0.000 | 6.675 eV |
| ▸ | S57 | Ag | 0.000 | 6.697 eV |
| ▸ | S58 | Ag | 0.000 | 6.726 eV |
| ▸ | S59 | Au | 0.054 | 6.765 eV |
| ▸ | S60 | Au | 0.081 | 6.776 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -45832.59
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 19:14:46
Added 2026-09-15 10:50:57
Legacy ID None
System
Full Name 6,15-Dimethoxybenzo[rst]phenanthro[10,1,2-cde]pentaphene-9,18-dione
Short Name Vat Blue 26
PubChem CID 78162
Formula C36H20O4
Mass 516.6 u
Point Group Ci
Orientation xy
Aliases
18,34-dimethoxynonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{21,26}.0^{28,32}]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione
Benzo(rst)phenanthro(10,1,2-cde)pentaphene-9,18-dione, 6,15-dimethoxy-
Benzo[rst]phenanthro[10,1,2-cde]pentaphene-9,18-dione, 6,15-dimethoxy-
C.I. Vat Blue 26
INDANTHREN CYANINE B
Palanthrene Cyanine B
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 |
|---|---|---|---|---|---|---|---|
| 2321 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix