TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | — | 0.018 | 2.339 eV |
| ▸ | S2 | — | 0.002 | 2.958 eV |
| ▸ | S3 | — | 0.130 | 3.091 eV |
| ▸ | S4 | — | 0.001 | 3.265 eV |
| ▸ | S5 | — | 0.004 | 3.783 eV |
| ▸ | S6 | — | 0.042 | 3.977 eV |
| ▸ | S7 | — | 0.006 | 4.089 eV |
| ▸ | S8 | — | 0.012 | 4.461 eV |
| ▸ | S9 | — | 0.008 | 4.468 eV |
| ▸ | S10 | — | 0.003 | 4.566 eV |
| ▸ | S11 | — | 0.766 | 5.085 eV |
| ▸ | S12 | — | 1.761 | 5.241 eV |
| ▸ | S13 | — | 0.329 | 5.311 eV |
| ▸ | S14 | — | 1.237 | 5.350 eV |
| ▸ | S15 | — | 0.142 | 5.511 eV |
| ▸ | S16 | — | 0.030 | 5.594 eV |
| ▸ | S17 | — | 0.023 | 5.646 eV |
| ▸ | S18 | — | 0.325 | 5.712 eV |
| ▸ | S19 | — | 0.026 | 5.805 eV |
| ▸ | S20 | — | 0.001 | 5.876 eV |
| ▸ | S21 | — | 0.040 | 6.121 eV |
| ▸ | S22 | — | 0.024 | 6.168 eV |
| ▸ | S23 | — | 0.001 | 6.203 eV |
| ▸ | S24 | — | 0.002 | 6.229 eV |
| ▸ | S25 | — | 0.021 | 6.241 eV |
| ▸ | S26 | — | 0.005 | 6.261 eV |
| ▸ | S27 | — | 0.007 | 6.368 eV |
| ▸ | S28 | — | 0.010 | 6.400 eV |
| ▸ | S29 | — | 0.003 | 6.414 eV |
| ▸ | S30 | — | 0.010 | 6.456 eV |
| ▸ | S31 | — | 0.001 | 6.513 eV |
| ▸ | S32 | — | 0.014 | 6.533 eV |
| ▸ | S33 | — | 0.003 | 6.560 eV |
| ▸ | S34 | — | 0.059 | 6.597 eV |
| ▸ | S35 | — | 0.008 | 6.651 eV |
| ▸ | S36 | — | 0.014 | 6.655 eV |
| ▸ | S37 | — | 0.001 | 6.706 eV |
| ▸ | S38 | — | 0.150 | 6.746 eV |
| ▸ | S39 | — | 0.091 | 6.758 eV |
| ▸ | S40 | — | 0.052 | 6.847 eV |
| ▸ | S41 | — | 0.098 | 6.856 eV |
| ▸ | S42 | — | 0.005 | 6.919 eV |
| ▸ | S43 | — | 0.004 | 6.930 eV |
| ▸ | S44 | — | 0.004 | 6.970 eV |
| ▸ | S45 | — | 0.124 | 6.999 eV |
| ▸ | S46 | — | 0.010 | 7.082 eV |
| ▸ | S47 | — | 0.006 | 7.089 eV |
| ▸ | S48 | — | 0.003 | 7.142 eV |
| ▸ | S49 | — | 0.006 | 7.160 eV |
| ▸ | S50 | — | 0.011 | 7.263 eV |
| ▸ | S51 | — | 0.018 | 7.294 eV |
| ▸ | S52 | — | 0.001 | 7.347 eV |
| ▸ | S53 | — | 0.012 | 7.384 eV |
| ▸ | S54 | — | 0.046 | 7.388 eV |
| ▸ | S55 | — | 0.008 | 7.409 eV |
| ▸ | S56 | — | 0.123 | 7.470 eV |
| ▸ | S57 | — | 0.019 | 7.492 eV |
| ▸ | S58 | — | 0.007 | 7.497 eV |
| ▸ | S59 | — | 0.003 | 7.532 eV |
| ▸ | S60 | — | 0.010 | 7.583 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29196.52
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 19:46:34
Legacy ID None
System
Full Name 2-Tetracen-1-ylcyclohexa-2,5-diene-1,4-dione
Short Name 2-tetracen-1-ylcyclohexa-2,5-diene-1,4-dione
Formula C24H14O2
Mass 334.4 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1250 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix