TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.134 | 2.533 eV |
| ▸ | S2 | A" | 0.002 | 3.513 eV |
| ▸ | S3 | A" | 0.001 | 3.783 eV |
| ▸ | S4 | A" | 0.000 | 3.911 eV |
| ▸ | S5 | A' | 0.004 | 4.751 eV |
| ▸ | S6 | A' | 0.005 | 4.819 eV |
| ▸ | S7 | A" | 5.184 | 4.856 eV |
| ▸ | S8 | A' | 0.003 | 4.928 eV |
| ▸ | S9 | A" | 0.010 | 5.339 eV |
| ▸ | S10 | A' | 0.000 | 5.478 eV |
| ▸ | S11 | A" | 0.001 | 5.748 eV |
| ▸ | S12 | A' | 0.028 | 5.751 eV |
| ▸ | S13 | A' | 0.000 | 5.857 eV |
| ▸ | S14 | A' | 0.003 | 5.893 eV |
| ▸ | S15 | A' | 0.000 | 5.935 eV |
| ▸ | S16 | A" | 0.005 | 5.994 eV |
| ▸ | S17 | A' | 0.006 | 6.094 eV |
| ▸ | S18 | A' | 0.001 | 6.159 eV |
| ▸ | S19 | A" | 0.000 | 6.180 eV |
| ▸ | S20 | A' | 0.026 | 6.232 eV |
| ▸ | S21 | A" | 0.001 | 6.277 eV |
| ▸ | S22 | A" | 0.000 | 6.372 eV |
| ▸ | S23 | A' | 0.430 | 6.434 eV |
| ▸ | S24 | A" | 0.000 | 6.448 eV |
| ▸ | S25 | A' | 0.002 | 6.533 eV |
| ▸ | S26 | A" | 0.004 | 6.599 eV |
| ▸ | S27 | A' | 0.006 | 6.728 eV |
| ▸ | S28 | A' | 0.000 | 6.753 eV |
| ▸ | S29 | A' | 0.000 | 6.867 eV |
| ▸ | S30 | A" | 0.007 | 6.886 eV |
| ▸ | S31 | A' | 0.000 | 6.939 eV |
| ▸ | S32 | A' | 0.002 | 6.968 eV |
| ▸ | S33 | A" | 0.005 | 6.969 eV |
| ▸ | S34 | A" | 0.000 | 7.032 eV |
| ▸ | S35 | A" | 0.013 | 7.142 eV |
| ▸ | S36 | A' | 0.040 | 7.167 eV |
| ▸ | S37 | A" | 0.000 | 7.205 eV |
| ▸ | S38 | A' | 0.001 | 7.270 eV |
| ▸ | S39 | A" | 0.007 | 7.331 eV |
| ▸ | S40 | A" | 0.004 | 7.419 eV |
| ▸ | S41 | A" | 0.007 | 7.429 eV |
| ▸ | S42 | A" | 0.001 | 7.446 eV |
| ▸ | S43 | A" | 0.006 | 7.562 eV |
| ▸ | S44 | A" | 0.003 | 7.591 eV |
| ▸ | S45 | A" | 0.000 | 7.642 eV |
| ▸ | S46 | A' | 0.011 | 7.654 eV |
| ▸ | S47 | A' | 0.009 | 7.676 eV |
| ▸ | S48 | A' | 0.045 | 7.700 eV |
| ▸ | S49 | A" | 0.076 | 7.732 eV |
| ▸ | S50 | A" | 0.269 | 7.759 eV |
| ▸ | S51 | A" | 0.009 | 7.764 eV |
| ▸ | S52 | A" | 0.022 | 7.860 eV |
| ▸ | S53 | A' | 0.012 | 7.885 eV |
| ▸ | S54 | A" | 0.002 | 7.901 eV |
| ▸ | S55 | A" | 0.019 | 7.917 eV |
| ▸ | S56 | A" | 0.039 | 7.944 eV |
| ▸ | S57 | A" | 0.003 | 7.963 eV |
| ▸ | S58 | A" | 0.000 | 7.996 eV |
| ▸ | S59 | A" | 0.001 | 8.009 eV |
| ▸ | S60 | A' | 0.002 | 8.046 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24098.45
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:40:15
Added 2026-09-10 20:11:51
Legacy ID None
System
Full Name 6-Methylpentacene
Short Name 6-methylpentacen
PubChem CID 57979032
Formula C23H16
Mass 292.4 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1385 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix