TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Au | 1.329 | 2.767 eV |
| ▸ | S2 | Ag | 0.000 | 3.451 eV |
| ▸ | S3 | Au | 0.001 | 3.455 eV |
| ▸ | S4 | Ag | 0.000 | 3.495 eV |
| ▸ | S5 | Ag | 0.000 | 3.764 eV |
| ▸ | S6 | Au | 0.050 | 3.934 eV |
| ▸ | S7 | Ag | 0.000 | 3.956 eV |
| ▸ | S8 | Ag | 0.000 | 4.234 eV |
| ▸ | S9 | Au | 0.057 | 4.298 eV |
| ▸ | S10 | Ag | 0.000 | 4.328 eV |
| ▸ | S11 | Au | 0.026 | 4.383 eV |
| ▸ | S12 | Ag | 0.000 | 4.444 eV |
| ▸ | S13 | Ag | 0.000 | 4.631 eV |
| ▸ | S14 | Au | 0.146 | 4.862 eV |
| ▸ | S15 | Au | 0.083 | 5.167 eV |
| ▸ | S16 | Ag | 0.000 | 5.242 eV |
| ▸ | S17 | Ag | 0.000 | 5.310 eV |
| ▸ | S18 | Au | 0.855 | 5.311 eV |
| ▸ | S19 | Au | 0.089 | 5.361 eV |
| ▸ | S20 | Au | 0.103 | 5.367 eV |
| ▸ | S21 | Au | 0.319 | 5.395 eV |
| ▸ | S22 | Ag | 0.000 | 5.416 eV |
| ▸ | S23 | Ag | 0.000 | 5.585 eV |
| ▸ | S24 | Au | 0.243 | 5.603 eV |
| ▸ | S25 | Au | 0.054 | 5.662 eV |
| ▸ | S26 | Ag | 0.000 | 5.681 eV |
| ▸ | S27 | Au | 0.074 | 5.737 eV |
| ▸ | S28 | Ag | 0.000 | 5.781 eV |
| ▸ | S29 | Au | 0.214 | 5.815 eV |
| ▸ | S30 | Ag | 0.000 | 5.824 eV |
| ▸ | S31 | Ag | 0.000 | 5.856 eV |
| ▸ | S32 | Au | 0.298 | 5.886 eV |
| ▸ | S33 | Au | 0.888 | 5.948 eV |
| ▸ | S34 | Ag | 0.000 | 5.955 eV |
| ▸ | S35 | Au | 0.068 | 5.982 eV |
| ▸ | S36 | Ag | 0.000 | 6.010 eV |
| ▸ | S37 | Au | 0.002 | 6.011 eV |
| ▸ | S38 | Ag | 0.000 | 6.085 eV |
| ▸ | S39 | Au | 0.033 | 6.123 eV |
| ▸ | S40 | Ag | 0.000 | 6.129 eV |
| ▸ | S41 | Au | 0.659 | 6.171 eV |
| ▸ | S42 | Au | 0.785 | 6.236 eV |
| ▸ | S43 | Ag | 0.000 | 6.282 eV |
| ▸ | S44 | Ag | 0.000 | 6.311 eV |
| ▸ | S45 | Au | 0.006 | 6.314 eV |
| ▸ | S46 | Au | 0.005 | 6.321 eV |
| ▸ | S47 | Ag | 0.000 | 6.352 eV |
| ▸ | S48 | Au | 0.273 | 6.381 eV |
| ▸ | S49 | Ag | 0.000 | 6.386 eV |
| ▸ | S50 | Ag | 0.000 | 6.388 eV |
| ▸ | S51 | Au | 0.066 | 6.431 eV |
| ▸ | S52 | Ag | 0.000 | 6.467 eV |
| ▸ | S53 | Ag | 0.000 | 6.501 eV |
| ▸ | S54 | Au | 0.136 | 6.541 eV |
| ▸ | S55 | Au | 0.054 | 6.559 eV |
| ▸ | S56 | Ag | 0.000 | 6.628 eV |
| ▸ | S57 | Au | 0.031 | 6.638 eV |
| ▸ | S58 | Ag | 0.000 | 6.640 eV |
| ▸ | S59 | Au | 0.008 | 6.668 eV |
| ▸ | S60 | Ag | 0.000 | 6.683 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -64614.06
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 19:38:23
Added 2026-09-15 09:43:49
Legacy ID None
System
Full Name 5,14-Dichlorobenzo[rst]phenanthro[10,1,2-cde]pentaphene-9,18-dione
Short Name Vat Violet 1
PubChem CID 14884
Formula C34H14Cl2O2
Mass 525.4 u
Point Group Ci
Orientation xy
Aliases
19,33-dichlorononacyclo[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
Tinon Violet 2RB
Tinon Violet 4R
Violet kypova 1
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 |
|---|---|---|---|---|---|---|---|
| 2253 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix