TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.000 | 3.414 eV |
| ▸ | S2 | — | 0.000 | 3.685 eV |
| ▸ | S3 | — | 0.016 | 4.255 eV |
| ▸ | S4 | — | 0.090 | 4.499 eV |
| ▸ | S5 | — | 0.028 | 4.585 eV |
| ▸ | S6 | — | 0.244 | 5.274 eV |
| ▸ | S7 | — | 0.000 | 5.491 eV |
| ▸ | S8 | — | 0.930 | 5.627 eV |
| ▸ | S9 | — | 0.000 | 5.781 eV |
| ▸ | S10 | — | 0.101 | 5.920 eV |
| ▸ | S11 | — | 0.049 | 5.955 eV |
| ▸ | S12 | — | 0.021 | 6.103 eV |
| ▸ | S13 | — | 0.001 | 6.402 eV |
| ▸ | S14 | — | 0.000 | 6.432 eV |
| ▸ | S15 | — | 0.003 | 6.734 eV |
| ▸ | S16 | — | 0.356 | 6.743 eV |
| ▸ | S17 | — | 0.268 | 6.860 eV |
| ▸ | S18 | — | 0.000 | 6.885 eV |
| ▸ | S19 | — | 0.285 | 6.908 eV |
| ▸ | S20 | — | 0.000 | 6.954 eV |
| ▸ | S21 | — | 0.000 | 6.976 eV |
| ▸ | S22 | — | 0.016 | 7.089 eV |
| ▸ | S23 | — | 0.001 | 7.236 eV |
| ▸ | S24 | — | 0.085 | 7.433 eV |
| ▸ | S25 | — | 0.061 | 7.476 eV |
| ▸ | S26 | — | 0.002 | 7.517 eV |
| ▸ | S27 | — | 0.349 | 7.578 eV |
| ▸ | S28 | — | 0.000 | 7.708 eV |
| ▸ | S29 | — | 0.000 | 7.723 eV |
| ▸ | S30 | — | 0.105 | 7.762 eV |
| ▸ | S31 | — | 0.005 | 7.763 eV |
| ▸ | S32 | — | 0.811 | 7.868 eV |
| ▸ | S33 | — | 0.161 | 7.982 eV |
| ▸ | S34 | — | 0.001 | 8.119 eV |
| ▸ | S35 | — | 0.000 | 8.142 eV |
| ▸ | S36 | — | 0.000 | 8.213 eV |
| ▸ | S37 | — | 0.000 | 8.344 eV |
| ▸ | S38 | — | 0.000 | 8.355 eV |
| ▸ | S39 | — | 0.001 | 8.417 eV |
| ▸ | S40 | — | 0.001 | 8.428 eV |
| ▸ | S41 | — | 0.008 | 8.477 eV |
| ▸ | S42 | — | 0.004 | 8.482 eV |
| ▸ | S43 | — | 0.009 | 8.494 eV |
| ▸ | S44 | — | 0.015 | 8.585 eV |
| ▸ | S45 | — | 0.025 | 8.707 eV |
| ▸ | S46 | — | 0.017 | 8.742 eV |
| ▸ | S47 | — | 0.004 | 8.789 eV |
| ▸ | S48 | — | 0.033 | 8.804 eV |
| ▸ | S49 | — | 0.003 | 8.828 eV |
| ▸ | S50 | — | 0.000 | 8.851 eV |
| ▸ | S51 | — | 0.003 | 8.877 eV |
| ▸ | S52 | — | 0.269 | 8.955 eV |
| ▸ | S53 | — | 0.025 | 8.987 eV |
| ▸ | S54 | — | 0.068 | 9.001 eV |
| ▸ | S55 | — | 0.086 | 9.023 eV |
| ▸ | S56 | — | 0.021 | 9.068 eV |
| ▸ | S57 | — | 0.022 | 9.088 eV |
| ▸ | S58 | — | 0.010 | 9.140 eV |
| ▸ | S59 | — | 0.006 | 9.149 eV |
| ▸ | S60 | — | 0.001 | 9.196 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19800.36
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:56:33
Added 2026-09-10 19:42:23
Legacy ID None
System
Full Name 2-Methylanthracene-9,10-dione
Short Name 2-methylanthraquinone
PubChem CID 6773
Formula C15H10O2
Mass 222.2 u
Point Group C1
Orientation xy
Aliases
2-Methyl anthraquinone
9,10-Anthracenedione, 2-methyl-
Anthraquinone, 2-methyl-
METHYLANTHRAQUINONE, 2-
Techtoquinone
Tectochinon
Tectoquinone
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 |
|---|---|---|---|---|---|---|---|
| 1228 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix