TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.135 | 3.058 eV |
| ▸ | S2 | A' | 0.001 | 3.770 eV |
| ▸ | S3 | A' | 0.000 | 4.437 eV |
| ▸ | S4 | A' | 0.001 | 4.587 eV |
| ▸ | S5 | A' | 2.704 | 5.247 eV |
| ▸ | S6 | A' | 1.200 | 5.295 eV |
| ▸ | S7 | A' | 0.195 | 5.408 eV |
| ▸ | S8 | A' | 0.010 | 5.595 eV |
| ▸ | S9 | A' | 0.000 | 5.727 eV |
| ▸ | S10 | A" | 0.000 | 6.097 eV |
| ▸ | S11 | A" | 0.005 | 6.142 eV |
| ▸ | S12 | A' | 0.059 | 6.164 eV |
| ▸ | S13 | A' | 0.021 | 6.318 eV |
| ▸ | S14 | A" | 0.000 | 6.392 eV |
| ▸ | S15 | A" | 0.000 | 6.412 eV |
| ▸ | S16 | A' | 0.008 | 6.447 eV |
| ▸ | S17 | A' | 0.005 | 6.529 eV |
| ▸ | S18 | A" | 0.000 | 6.585 eV |
| ▸ | S19 | A' | 0.015 | 6.593 eV |
| ▸ | S20 | A" | 0.000 | 6.604 eV |
| ▸ | S21 | A" | 0.001 | 6.805 eV |
| ▸ | S22 | A" | 0.001 | 6.890 eV |
| ▸ | S23 | A' | 0.524 | 6.902 eV |
| ▸ | S24 | A' | 0.005 | 7.061 eV |
| ▸ | S25 | A' | 0.003 | 7.251 eV |
| ▸ | S26 | A' | 0.004 | 7.268 eV |
| ▸ | S27 | A" | 0.000 | 7.281 eV |
| ▸ | S28 | A" | 0.000 | 7.312 eV |
| ▸ | S29 | A" | 0.000 | 7.339 eV |
| ▸ | S30 | A' | 0.010 | 7.463 eV |
| ▸ | S31 | A' | 0.057 | 7.524 eV |
| ▸ | S32 | A" | 0.000 | 7.547 eV |
| ▸ | S33 | A' | 0.007 | 7.697 eV |
| ▸ | S34 | A" | 0.002 | 7.709 eV |
| ▸ | S35 | A" | 0.000 | 7.724 eV |
| ▸ | S36 | A' | 0.027 | 7.820 eV |
| ▸ | S37 | A" | 0.001 | 7.871 eV |
| ▸ | S38 | A' | 0.003 | 7.921 eV |
| ▸ | S39 | A" | 0.000 | 7.964 eV |
| ▸ | S40 | A" | 0.004 | 7.974 eV |
| ▸ | S41 | A" | 0.013 | 8.004 eV |
| ▸ | S42 | A' | 0.007 | 8.042 eV |
| ▸ | S43 | A" | 0.001 | 8.064 eV |
| ▸ | S44 | A' | 0.002 | 8.070 eV |
| ▸ | S45 | A" | 0.000 | 8.097 eV |
| ▸ | S46 | A" | 0.001 | 8.117 eV |
| ▸ | S47 | A' | 0.000 | 8.151 eV |
| ▸ | S48 | A" | 0.000 | 8.155 eV |
| ▸ | S49 | A" | 0.000 | 8.184 eV |
| ▸ | S50 | A" | 0.008 | 8.188 eV |
| ▸ | S51 | A' | 0.061 | 8.194 eV |
| ▸ | S52 | A" | 0.000 | 8.238 eV |
| ▸ | S53 | A' | 0.065 | 8.290 eV |
| ▸ | S54 | A" | 0.000 | 8.320 eV |
| ▸ | S55 | A" | 0.000 | 8.345 eV |
| ▸ | S56 | A" | 0.001 | 8.357 eV |
| ▸ | S57 | A" | 0.001 | 8.361 eV |
| ▸ | S58 | A' | 0.384 | 8.406 eV |
| ▸ | S59 | A" | 0.000 | 8.450 eV |
| ▸ | S60 | A" | 0.000 | 8.514 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19918.42
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:42:11
Added 2026-09-10 20:07:27
Legacy ID None
System
Full Name 5-Methyltetracene
Short Name 5-methylnaphthacene
PubChem CID 23505242
Formula C19H14
Mass 242.3 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1365 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix