TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.000 | 3.423 eV |
| ▸ | S2 | — | 0.000 | 3.496 eV |
| ▸ | S3 | — | 0.933 | 3.646 eV |
| ▸ | S4 | — | 0.000 | 3.670 eV |
| ▸ | S5 | — | 0.000 | 3.864 eV |
| ▸ | S6 | — | 0.743 | 4.329 eV |
| ▸ | S7 | — | 1.098 | 4.757 eV |
| ▸ | S8 | — | 0.000 | 4.772 eV |
| ▸ | S9 | — | 0.000 | 4.786 eV |
| ▸ | S10 | — | 0.000 | 4.879 eV |
| ▸ | S11 | — | 0.000 | 4.946 eV |
| ▸ | S12 | — | 0.052 | 4.954 eV |
| ▸ | S13 | — | 0.029 | 5.034 eV |
| ▸ | S14 | — | 0.000 | 5.147 eV |
| ▸ | S15 | — | 0.195 | 5.339 eV |
| ▸ | S16 | — | 0.000 | 5.380 eV |
| ▸ | S17 | — | 0.212 | 5.428 eV |
| ▸ | S18 | — | 0.000 | 5.463 eV |
| ▸ | S19 | — | 0.000 | 5.634 eV |
| ▸ | S20 | — | 0.000 | 5.653 eV |
| ▸ | S21 | — | 0.000 | 5.658 eV |
| ▸ | S22 | — | 0.040 | 5.675 eV |
| ▸ | S23 | — | 0.000 | 5.693 eV |
| ▸ | S24 | — | 0.467 | 5.736 eV |
| ▸ | S25 | — | 0.000 | 5.770 eV |
| ▸ | S26 | — | 0.200 | 5.899 eV |
| ▸ | S27 | — | 0.000 | 5.933 eV |
| ▸ | S28 | — | 0.000 | 5.991 eV |
| ▸ | S29 | — | 0.113 | 6.044 eV |
| ▸ | S30 | — | 0.001 | 6.047 eV |
| ▸ | S31 | — | 0.000 | 6.049 eV |
| ▸ | S32 | — | 0.000 | 6.305 eV |
| ▸ | S33 | — | 0.022 | 6.315 eV |
| ▸ | S34 | — | 0.000 | 6.329 eV |
| ▸ | S35 | — | 0.000 | 6.412 eV |
| ▸ | S36 | — | 0.000 | 6.438 eV |
| ▸ | S37 | — | 0.000 | 6.441 eV |
| ▸ | S38 | — | 0.001 | 6.467 eV |
| ▸ | S39 | — | 0.190 | 6.499 eV |
| ▸ | S40 | — | 0.000 | 6.506 eV |
| ▸ | S41 | — | 0.000 | 6.519 eV |
| ▸ | S42 | — | 0.015 | 6.583 eV |
| ▸ | S43 | — | 0.000 | 6.600 eV |
| ▸ | S44 | — | 0.000 | 6.655 eV |
| ▸ | S45 | — | 0.000 | 6.689 eV |
| ▸ | S46 | — | 0.060 | 6.696 eV |
| ▸ | S47 | — | 0.000 | 6.703 eV |
| ▸ | S48 | — | 0.000 | 6.810 eV |
| ▸ | S49 | — | 0.030 | 6.884 eV |
| ▸ | S50 | — | 0.000 | 6.915 eV |
| ▸ | S51 | — | 0.000 | 6.929 eV |
| ▸ | S52 | — | 1.509 | 6.954 eV |
| ▸ | S53 | — | 0.130 | 6.959 eV |
| ▸ | S54 | — | 0.027 | 6.963 eV |
| ▸ | S55 | — | 0.000 | 6.980 eV |
| ▸ | S56 | — | 0.000 | 7.014 eV |
| ▸ | S57 | — | 0.002 | 7.036 eV |
| ▸ | S58 | — | 0.008 | 7.040 eV |
| ▸ | S59 | — | 0.000 | 7.055 eV |
| ▸ | S60 | — | 0.202 | 7.058 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -57997.98
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 14:55:13
Added 2026-09-14 07:58:04
Legacy ID None
System
Full Name 2,8-Diphenylanthra[2,1-d:6,5-d']bisthiazole-6,12-dione
Short Name Vat Yellow 2
PubChem CID 31425
Formula C28H14N2O2S2
Mass 474.6 u
Point Group C1
Orientation xz
Aliases
2,8-Diphenylanthra(2,1-d:6,5-d')bisthiazole-6,12-dione
2,8-Diphenylanthra[2,1-d:6,5-d']bis[1,3]thiazole-6,12-dione
6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.0^{3,11}.0^{4,8}.0^{14,18}]icosa-1(13),3(11),4(8),6,9,14(18),16,19-octaene-2,12-dione
Anthra Yellow
Anthra(2,1-D:6,5-d')bisthiazole-6,12-dione, 2,8-diphenyl-
Anthra[2,1-d:6,5-d']bisthiazole-6,12-dione, 2,8-diphenyl-
Flavon GC
VatYellow2
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 |
|---|---|---|---|---|---|---|---|
| 1908 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix