TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 1.259 | 2.702 eV |
| ▸ | S2 | A | 0.000 | 3.465 eV |
| ▸ | S3 | B | 0.003 | 3.468 eV |
| ▸ | S4 | B | 0.019 | 3.624 eV |
| ▸ | S5 | A | 0.014 | 3.663 eV |
| ▸ | S6 | B | 0.019 | 3.806 eV |
| ▸ | S7 | A | 0.069 | 3.886 eV |
| ▸ | S8 | A | 0.009 | 3.948 eV |
| ▸ | S9 | B | 0.091 | 4.065 eV |
| ▸ | S10 | B | 0.041 | 4.519 eV |
| ▸ | S11 | A | 0.030 | 4.536 eV |
| ▸ | S12 | B | 0.010 | 4.627 eV |
| ▸ | S13 | A | 0.000 | 4.642 eV |
| ▸ | S14 | A | 0.008 | 4.858 eV |
| ▸ | S15 | B | 0.117 | 4.920 eV |
| ▸ | S16 | B | 0.059 | 5.055 eV |
| ▸ | S17 | A | 0.175 | 5.142 eV |
| ▸ | S18 | B | 0.652 | 5.275 eV |
| ▸ | S19 | A | 0.132 | 5.281 eV |
| ▸ | S20 | B | 0.541 | 5.342 eV |
| ▸ | S21 | A | 0.110 | 5.381 eV |
| ▸ | S22 | B | 0.040 | 5.404 eV |
| ▸ | S23 | A | 0.027 | 5.431 eV |
| ▸ | S24 | B | 0.281 | 5.453 eV |
| ▸ | S25 | A | 0.008 | 5.474 eV |
| ▸ | S26 | A | 0.007 | 5.512 eV |
| ▸ | S27 | B | 0.201 | 5.517 eV |
| ▸ | S28 | A | 0.084 | 5.526 eV |
| ▸ | S29 | A | 0.223 | 5.690 eV |
| ▸ | S30 | B | 0.210 | 5.706 eV |
| ▸ | S31 | B | 0.018 | 5.782 eV |
| ▸ | S32 | B | 0.012 | 5.826 eV |
| ▸ | S33 | A | 0.002 | 5.864 eV |
| ▸ | S34 | A | 0.000 | 5.896 eV |
| ▸ | S35 | A | 0.000 | 5.986 eV |
| ▸ | S36 | B | 0.019 | 5.989 eV |
| ▸ | S37 | A | 0.001 | 6.009 eV |
| ▸ | S38 | B | 0.977 | 6.037 eV |
| ▸ | S39 | B | 0.493 | 6.071 eV |
| ▸ | S40 | A | 0.001 | 6.073 eV |
| ▸ | S41 | B | 0.095 | 6.093 eV |
| ▸ | S42 | A | 0.011 | 6.151 eV |
| ▸ | S43 | A | 0.022 | 6.198 eV |
| ▸ | S44 | B | 0.312 | 6.201 eV |
| ▸ | S45 | B | 0.017 | 6.272 eV |
| ▸ | S46 | A | 0.021 | 6.294 eV |
| ▸ | S47 | B | 0.048 | 6.308 eV |
| ▸ | S48 | A | 0.003 | 6.326 eV |
| ▸ | S49 | B | 0.223 | 6.327 eV |
| ▸ | S50 | B | 0.066 | 6.367 eV |
| ▸ | S51 | A | 0.007 | 6.378 eV |
| ▸ | S52 | A | 0.055 | 6.399 eV |
| ▸ | S53 | B | 0.001 | 6.433 eV |
| ▸ | S54 | A | 0.010 | 6.436 eV |
| ▸ | S55 | B | 0.002 | 6.449 eV |
| ▸ | S56 | B | 0.001 | 6.476 eV |
| ▸ | S57 | A | 0.136 | 6.505 eV |
| ▸ | S58 | A | 0.000 | 6.532 eV |
| ▸ | S59 | B | 0.005 | 6.537 eV |
| ▸ | S60 | B | 0.002 | 6.574 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -89628.41
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 04:14:51
Added 2026-09-15 10:42:07
Legacy ID None
System
Full Name 3,12,16,17-Tetrachloroviolanthrene-5,10-dione
Short Name Vat Blue 22
PubChem CID 61399
Formula C34H12Cl4O2
Mass 594.3 u
Point Group C2
Orientation xz
Aliases
3,12,16,17-Tetrachloroanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione
9,24,30,34-tetrachlorononacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{22,27}.0^{28,32}]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22(27),23,25,28-hexadecaene-12,21-dione
Anthra(9,1,2-cde)benzo(rst)pentaphene-5,10-dione, 3,12,16,17-tetrachloro-
Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 3,12,16,17-tetrachloro-
C.I. VAT BLUE 22
Dinaphtho(1,2,3-cd:3',2',1'-lm)perylene-5,10-dione, 3,12,16,17-tetrachloro-
Dinaphtho[1,2,3-cd:3',2',1'-lm]perylene-5,10-dione, 3,12,16,17-tetrachloro-
Indanthren Navy Blue TRR
Palanthrene Navy Blue RB
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 |
|---|---|---|---|---|---|---|---|
| 2312 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix