TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.125 | 3.091 eV |
| ▸ | S2 | — | 0.001 | 3.789 eV |
| ▸ | S3 | — | 0.003 | 4.438 eV |
| ▸ | S4 | — | 0.000 | 4.630 eV |
| ▸ | S5 | — | 2.689 | 5.285 eV |
| ▸ | S6 | — | 1.542 | 5.307 eV |
| ▸ | S7 | — | 0.010 | 5.500 eV |
| ▸ | S8 | — | 0.039 | 5.579 eV |
| ▸ | S9 | — | 0.008 | 5.695 eV |
| ▸ | S10 | — | 0.014 | 5.860 eV |
| ▸ | S11 | — | 0.000 | 5.970 eV |
| ▸ | S12 | — | 0.067 | 6.179 eV |
| ▸ | S13 | — | 0.001 | 6.211 eV |
| ▸ | S14 | — | 0.001 | 6.236 eV |
| ▸ | S15 | — | 0.008 | 6.295 eV |
| ▸ | S16 | — | 0.002 | 6.384 eV |
| ▸ | S17 | — | 0.001 | 6.447 eV |
| ▸ | S18 | — | 0.000 | 6.499 eV |
| ▸ | S19 | — | 0.000 | 6.522 eV |
| ▸ | S20 | — | 0.001 | 6.546 eV |
| ▸ | S21 | — | 0.000 | 6.640 eV |
| ▸ | S22 | — | 0.000 | 6.653 eV |
| ▸ | S23 | — | 0.000 | 6.773 eV |
| ▸ | S24 | — | 0.000 | 6.834 eV |
| ▸ | S25 | — | 0.005 | 6.854 eV |
| ▸ | S26 | — | 0.485 | 6.910 eV |
| ▸ | S27 | — | 0.001 | 7.056 eV |
| ▸ | S28 | — | 0.002 | 7.074 eV |
| ▸ | S29 | — | 0.004 | 7.312 eV |
| ▸ | S30 | — | 0.002 | 7.319 eV |
| ▸ | S31 | — | 0.000 | 7.385 eV |
| ▸ | S32 | — | 0.049 | 7.449 eV |
| ▸ | S33 | — | 0.003 | 7.485 eV |
| ▸ | S34 | — | 0.087 | 7.530 eV |
| ▸ | S35 | — | 0.010 | 7.554 eV |
| ▸ | S36 | — | 0.001 | 7.596 eV |
| ▸ | S37 | — | 0.001 | 7.636 eV |
| ▸ | S38 | — | 0.000 | 7.649 eV |
| ▸ | S39 | — | 0.001 | 7.676 eV |
| ▸ | S40 | — | 0.019 | 7.746 eV |
| ▸ | S41 | — | 0.001 | 7.839 eV |
| ▸ | S42 | — | 0.001 | 7.859 eV |
| ▸ | S43 | — | 0.011 | 7.873 eV |
| ▸ | S44 | — | 0.001 | 7.954 eV |
| ▸ | S45 | — | 0.000 | 7.969 eV |
| ▸ | S46 | — | 0.000 | 8.010 eV |
| ▸ | S47 | — | 0.003 | 8.051 eV |
| ▸ | S48 | — | 0.017 | 8.061 eV |
| ▸ | S49 | — | 0.002 | 8.086 eV |
| ▸ | S50 | — | 0.003 | 8.091 eV |
| ▸ | S51 | — | 0.001 | 8.129 eV |
| ▸ | S52 | — | 0.001 | 8.139 eV |
| ▸ | S53 | — | 0.013 | 8.176 eV |
| ▸ | S54 | — | 0.002 | 8.198 eV |
| ▸ | S55 | — | 0.010 | 8.231 eV |
| ▸ | S56 | — | 0.001 | 8.247 eV |
| ▸ | S57 | — | 0.041 | 8.294 eV |
| ▸ | S58 | — | 0.001 | 8.304 eV |
| ▸ | S59 | — | 0.003 | 8.360 eV |
| ▸ | S60 | — | 0.006 | 8.371 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25050.21
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:11:43
Added 2026-09-10 20:54:15
Legacy ID None
System
Full Name Tetracen-1-yl acetate
Short Name acetoxy-tetracene
PubChem CID 21651363
Formula C20H14O2
Mass 286.3 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 |
|---|---|---|---|---|---|---|---|
| 1556 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix