TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.123 | 2.592 eV |
| ▸ | S2 | A' | 0.004 | 3.542 eV |
| ▸ | S3 | A' | 0.002 | 3.764 eV |
| ▸ | S4 | A' | 0.002 | 3.978 eV |
| ▸ | S5 | A' | 0.275 | 4.791 eV |
| ▸ | S6 | A' | 0.067 | 4.815 eV |
| ▸ | S7 | A' | 4.659 | 4.881 eV |
| ▸ | S8 | A' | 0.358 | 4.973 eV |
| ▸ | S9 | A' | 0.001 | 5.401 eV |
| ▸ | S10 | A' | 0.004 | 5.493 eV |
| ▸ | S11 | A' | 0.010 | 5.706 eV |
| ▸ | S12 | A' | 0.010 | 5.761 eV |
| ▸ | S13 | A" | 0.000 | 5.941 eV |
| ▸ | S14 | A' | 0.001 | 5.958 eV |
| ▸ | S15 | A" | 0.000 | 5.971 eV |
| ▸ | S16 | A' | 0.001 | 6.003 eV |
| ▸ | S17 | A' | 0.002 | 6.155 eV |
| ▸ | S18 | A" | 0.001 | 6.239 eV |
| ▸ | S19 | A" | 0.000 | 6.248 eV |
| ▸ | S20 | A" | 0.000 | 6.253 eV |
| ▸ | S21 | A' | 0.010 | 6.374 eV |
| ▸ | S22 | A" | 0.000 | 6.413 eV |
| ▸ | S23 | A' | 0.410 | 6.421 eV |
| ▸ | S24 | A" | 0.000 | 6.460 eV |
| ▸ | S25 | A' | 0.002 | 6.606 eV |
| ▸ | S26 | A" | 0.000 | 6.636 eV |
| ▸ | S27 | A" | 0.000 | 6.766 eV |
| ▸ | S28 | A' | 0.007 | 6.772 eV |
| ▸ | S29 | A' | 0.001 | 6.872 eV |
| ▸ | S30 | A" | 0.000 | 6.885 eV |
| ▸ | S31 | A' | 0.002 | 6.886 eV |
| ▸ | S32 | A" | 0.000 | 6.904 eV |
| ▸ | S33 | A' | 0.005 | 6.958 eV |
| ▸ | S34 | A" | 0.000 | 7.088 eV |
| ▸ | S35 | A' | 0.000 | 7.127 eV |
| ▸ | S36 | A' | 0.000 | 7.151 eV |
| ▸ | S37 | A' | 0.086 | 7.254 eV |
| ▸ | S38 | A" | 0.001 | 7.292 eV |
| ▸ | S39 | A' | 0.007 | 7.339 eV |
| ▸ | S40 | A' | 0.035 | 7.432 eV |
| ▸ | S41 | A" | 0.001 | 7.446 eV |
| ▸ | S42 | A' | 0.021 | 7.458 eV |
| ▸ | S43 | A" | 0.000 | 7.460 eV |
| ▸ | S44 | A' | 0.019 | 7.592 eV |
| ▸ | S45 | A" | 0.000 | 7.606 eV |
| ▸ | S46 | A" | 0.000 | 7.650 eV |
| ▸ | S47 | A" | 0.002 | 7.696 eV |
| ▸ | S48 | A' | 0.001 | 7.704 eV |
| ▸ | S49 | A" | 0.001 | 7.782 eV |
| ▸ | S50 | A' | 0.261 | 7.782 eV |
| ▸ | S51 | A" | 0.000 | 7.828 eV |
| ▸ | S52 | A' | 0.091 | 7.881 eV |
| ▸ | S53 | A' | 0.020 | 7.902 eV |
| ▸ | S54 | A" | 0.002 | 7.914 eV |
| ▸ | S55 | A" | 0.008 | 7.953 eV |
| ▸ | S56 | A' | 0.005 | 7.972 eV |
| ▸ | S57 | A" | 0.006 | 7.975 eV |
| ▸ | S58 | A" | 0.001 | 7.995 eV |
| ▸ | S59 | A" | 0.002 | 8.024 eV |
| ▸ | S60 | A" | 0.000 | 8.070 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24098.57
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:24:23
Added 2026-09-10 19:28:08
Legacy ID None
System
Full Name 1-Methylpentacene
Short Name 1-methylpentacene
PubChem CID 23505239
Formula C23H16
Mass 292.4 u
Point Group Cs
Orientation yx
Aliases Methylpentacen
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 |
|---|---|---|---|---|---|---|---|
| 1150 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix