TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.000 | 3.285 eV |
| ▸ | S2 | A | 0.000 | 3.287 eV |
| ▸ | S3 | B | 0.001 | 3.626 eV |
| ▸ | S4 | A | 0.000 | 3.631 eV |
| ▸ | S5 | B | 0.182 | 4.118 eV |
| ▸ | S6 | A | 0.065 | 4.134 eV |
| ▸ | S7 | B | 0.010 | 4.268 eV |
| ▸ | S8 | A | 0.003 | 4.271 eV |
| ▸ | S9 | B | 0.059 | 4.577 eV |
| ▸ | S10 | A | 0.055 | 4.584 eV |
| ▸ | S11 | B | 0.010 | 4.908 eV |
| ▸ | S12 | A | 0.000 | 4.913 eV |
| ▸ | S13 | B | 0.288 | 5.132 eV |
| ▸ | S14 | A | 0.001 | 5.151 eV |
| ▸ | S15 | A | 0.002 | 5.219 eV |
| ▸ | S16 | B | 0.010 | 5.226 eV |
| ▸ | S17 | A | 0.003 | 5.257 eV |
| ▸ | S18 | B | 0.181 | 5.316 eV |
| ▸ | S19 | A | 0.113 | 5.344 eV |
| ▸ | S20 | B | 0.106 | 5.380 eV |
| ▸ | S21 | B | 0.365 | 5.471 eV |
| ▸ | S22 | A | 0.217 | 5.569 eV |
| ▸ | S23 | B | 0.606 | 5.621 eV |
| ▸ | S24 | B | 0.018 | 5.667 eV |
| ▸ | S25 | A | 0.002 | 5.672 eV |
| ▸ | S26 | A | 0.375 | 5.735 eV |
| ▸ | S27 | A | 0.009 | 5.848 eV |
| ▸ | S28 | B | 0.020 | 5.850 eV |
| ▸ | S29 | B | 0.095 | 5.917 eV |
| ▸ | S30 | A | 0.140 | 5.931 eV |
| ▸ | S31 | B | 0.016 | 6.005 eV |
| ▸ | S32 | A | 0.016 | 6.006 eV |
| ▸ | S33 | A | 0.000 | 6.062 eV |
| ▸ | S34 | B | 0.020 | 6.067 eV |
| ▸ | S35 | A | 0.001 | 6.073 eV |
| ▸ | S36 | B | 0.074 | 6.081 eV |
| ▸ | S37 | A | 0.012 | 6.160 eV |
| ▸ | S38 | B | 0.001 | 6.180 eV |
| ▸ | S39 | B | 0.016 | 6.193 eV |
| ▸ | S40 | A | 0.015 | 6.215 eV |
| ▸ | S41 | A | 0.025 | 6.365 eV |
| ▸ | S42 | B | 0.009 | 6.381 eV |
| ▸ | S43 | B | 0.033 | 6.460 eV |
| ▸ | S44 | A | 0.105 | 6.477 eV |
| ▸ | S45 | A | 0.033 | 6.492 eV |
| ▸ | S46 | B | 0.435 | 6.496 eV |
| ▸ | S47 | B | 0.012 | 6.602 eV |
| ▸ | S48 | A | 0.026 | 6.660 eV |
| ▸ | S49 | B | 0.007 | 6.663 eV |
| ▸ | S50 | A | 0.093 | 6.690 eV |
| ▸ | S51 | B | 0.007 | 6.712 eV |
| ▸ | S52 | A | 0.084 | 6.717 eV |
| ▸ | S53 | B | 0.003 | 6.843 eV |
| ▸ | S54 | A | 0.005 | 6.846 eV |
| ▸ | S55 | B | 0.269 | 6.873 eV |
| ▸ | S56 | B | 0.018 | 6.875 eV |
| ▸ | S57 | A | 0.347 | 6.900 eV |
| ▸ | S58 | A | 0.030 | 6.909 eV |
| ▸ | S59 | B | 0.000 | 6.975 eV |
| ▸ | S60 | A | 0.010 | 6.977 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39579.22
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 11:57:29
Added 2026-09-14 08:30:34
Legacy ID None
System
Full Name 2-Methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
Short Name Dichinyl
PubChem CID 6677
Formula C30H18O4
Mass 442.5 u
Point Group C2
Orientation xy
Aliases
(1,1'-Bianthracene)-9,9',10,10'-tetrone, 2,2'-dimethyl-
1,1'-BIANTHRACENE-9,9',10,10'-TETRAONE, 2,2'-DIMETHYL-
1,1'-Bianthraquinone, 2,2'-dimethyl-
2,2'-DIMETHYL(1,1'-BIANTHRACENE)-9,9',10,10'-TETRONE
2,2'-Dimethyl-1,1'-bianthracene-9,9',10,10'-tetrone
2,2'-Dimethyl-1,1'-bianthraquinone
2,2'-DIMETHYL-9H,9'H,10H,10'H-[1,1'-BIANTHRACENE]-9,9',10,10'-TETRONE
2,2'-dimethyl-[1,1'-bianthracene]-9,9',10,10'-tetraone
2,2'-Dimethyl[1,1'-bianthracene]-9,9',10,10'-tetrone
[1,1'-Bianthracene]-9,9',10,10'-tetrone, 2,2'-dimethyl-
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 |
|---|---|---|---|---|---|---|---|
| 1980 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix