TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | B1 | 0.071 | 2.397 eV |
| ▸ | S2 | A1 | 0.063 | 3.301 eV |
| ▸ | S3 | B1 | 0.020 | 3.541 eV |
| ▸ | S4 | A2 | 0.000 | 3.622 eV |
| ▸ | S5 | B2 | 0.000 | 3.726 eV |
| ▸ | S6 | B1 | 0.015 | 3.796 eV |
| ▸ | S7 | A1 | 2.587 | 4.228 eV |
| ▸ | S8 | A1 | 1.557 | 4.552 eV |
| ▸ | S9 | B1 | 0.000 | 4.624 eV |
| ▸ | S10 | B1 | 0.001 | 4.792 eV |
| ▸ | S11 | A2 | 0.000 | 5.216 eV |
| ▸ | S12 | A1 | 1.248 | 5.226 eV |
| ▸ | S13 | B1 | 0.003 | 5.301 eV |
| ▸ | S14 | B2 | 0.000 | 5.344 eV |
| ▸ | S15 | B1 | 0.037 | 5.365 eV |
| ▸ | S16 | B1 | 0.006 | 5.460 eV |
| ▸ | S17 | A1 | 0.068 | 5.582 eV |
| ▸ | S18 | B1 | 0.033 | 5.613 eV |
| ▸ | S19 | B1 | 0.269 | 5.678 eV |
| ▸ | S20 | A1 | 0.045 | 5.747 eV |
| ▸ | S21 | B2 | 0.000 | 5.845 eV |
| ▸ | S22 | A1 | 0.211 | 5.978 eV |
| ▸ | S23 | B2 | 0.000 | 6.137 eV |
| ▸ | S24 | A2 | 0.000 | 6.192 eV |
| ▸ | S25 | B2 | 0.000 | 6.200 eV |
| ▸ | S26 | B1 | 0.022 | 6.226 eV |
| ▸ | S27 | A2 | 0.000 | 6.280 eV |
| ▸ | S28 | B1 | 0.007 | 6.284 eV |
| ▸ | S29 | B1 | 0.021 | 6.384 eV |
| ▸ | S30 | A2 | 0.000 | 6.540 eV |
| ▸ | S31 | A1 | 0.000 | 6.545 eV |
| ▸ | S32 | B2 | 0.000 | 6.558 eV |
| ▸ | S33 | B2 | 0.000 | 6.623 eV |
| ▸ | S34 | B1 | 0.002 | 6.635 eV |
| ▸ | S35 | A1 | 0.001 | 6.637 eV |
| ▸ | S36 | A2 | 0.000 | 6.685 eV |
| ▸ | S37 | A1 | 0.014 | 6.728 eV |
| ▸ | S38 | B2 | 0.000 | 6.742 eV |
| ▸ | S39 | B1 | 0.060 | 6.785 eV |
| ▸ | S40 | A1 | 0.038 | 6.882 eV |
| ▸ | S41 | B1 | 0.000 | 6.895 eV |
| ▸ | S42 | A2 | 0.000 | 6.949 eV |
| ▸ | S43 | A2 | 0.000 | 7.027 eV |
| ▸ | S44 | B1 | 0.095 | 7.084 eV |
| ▸ | S45 | A1 | 0.000 | 7.101 eV |
| ▸ | S46 | A1 | 0.071 | 7.155 eV |
| ▸ | S47 | A2 | 0.000 | 7.172 eV |
| ▸ | S48 | A2 | 0.000 | 7.218 eV |
| ▸ | S49 | A1 | 0.008 | 7.238 eV |
| ▸ | S50 | B2 | 0.000 | 7.299 eV |
| ▸ | S51 | B1 | 0.033 | 7.308 eV |
| ▸ | S52 | B2 | 0.000 | 7.409 eV |
| ▸ | S53 | B1 | 0.042 | 7.421 eV |
| ▸ | S54 | A2 | 0.000 | 7.439 eV |
| ▸ | S55 | A2 | 0.000 | 7.457 eV |
| ▸ | S56 | B2 | 0.001 | 7.474 eV |
| ▸ | S57 | A1 | 0.001 | 7.486 eV |
| ▸ | S58 | A1 | 0.002 | 7.562 eV |
| ▸ | S59 | A2 | 0.000 | 7.634 eV |
| ▸ | S60 | B1 | 0.010 | 7.699 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29196.80
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 21:35:38
Legacy ID None
System
Full Name Pentacene-2,3-dicarbaldehyde
Short Name pentacene-2,3-dicarbaldehyde
Formula C24H14O2
Mass 334.4 u
Point Group C2v
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 1727 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix