TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.217 | 2.547 eV |
| ▸ | S2 | B3u | 0.000 | 3.509 eV |
| ▸ | S3 | B1g | 0.000 | 3.589 eV |
| ▸ | S4 | B1g | 0.000 | 3.934 eV |
| ▸ | S5 | B2u | 0.006 | 4.434 eV |
| ▸ | S6 | B2g | 0.000 | 4.609 eV |
| ▸ | S7 | Au | 0.000 | 4.656 eV |
| ▸ | S8 | B3u | 3.013 | 4.663 eV |
| ▸ | S9 | Ag | 0.000 | 4.752 eV |
| ▸ | S10 | B1g | 0.000 | 4.761 eV |
| ▸ | S11 | Au | 0.000 | 4.812 eV |
| ▸ | S12 | B2g | 0.000 | 4.894 eV |
| ▸ | S13 | B3u | 1.344 | 4.912 eV |
| ▸ | S14 | B2u | 0.022 | 4.997 eV |
| ▸ | S15 | B1g | 0.000 | 5.150 eV |
| ▸ | S16 | B3u | 0.222 | 5.254 eV |
| ▸ | S17 | B1g | 0.000 | 5.402 eV |
| ▸ | S18 | B1u | 0.000 | 5.532 eV |
| ▸ | S19 | B3g | 0.000 | 5.533 eV |
| ▸ | S20 | B2u | 0.082 | 5.577 eV |
| ▸ | S21 | B2u | 0.016 | 5.716 eV |
| ▸ | S22 | B1u | 0.000 | 5.749 eV |
| ▸ | S23 | B3g | 0.000 | 5.790 eV |
| ▸ | S24 | B3u | 0.004 | 5.842 eV |
| ▸ | S25 | Ag | 0.000 | 5.857 eV |
| ▸ | S26 | B1g | 0.000 | 5.868 eV |
| ▸ | S27 | Ag | 0.000 | 5.988 eV |
| ▸ | S28 | B1u | 0.003 | 6.065 eV |
| ▸ | S29 | B2u | 0.010 | 6.094 eV |
| ▸ | S30 | B2g | 0.000 | 6.135 eV |
| ▸ | S31 | B2u | 0.857 | 6.168 eV |
| ▸ | S32 | Au | 0.000 | 6.233 eV |
| ▸ | S33 | Ag | 0.000 | 6.252 eV |
| ▸ | S34 | B1u | 0.005 | 6.253 eV |
| ▸ | S35 | Au | 0.000 | 6.265 eV |
| ▸ | S36 | B3g | 0.000 | 6.271 eV |
| ▸ | S37 | Ag | 0.000 | 6.329 eV |
| ▸ | S38 | B2u | 0.086 | 6.365 eV |
| ▸ | S39 | B1g | 0.000 | 6.375 eV |
| ▸ | S40 | B3g | 0.000 | 6.391 eV |
| ▸ | S41 | B2g | 0.000 | 6.434 eV |
| ▸ | S42 | B2u | 0.025 | 6.474 eV |
| ▸ | S43 | Ag | 0.000 | 6.559 eV |
| ▸ | S44 | B1u | 0.014 | 6.636 eV |
| ▸ | S45 | B3g | 0.000 | 6.644 eV |
| ▸ | S46 | B3g | 0.000 | 6.687 eV |
| ▸ | S47 | Ag | 0.000 | 6.706 eV |
| ▸ | S48 | B1u | 0.000 | 6.709 eV |
| ▸ | S49 | B1u | 0.000 | 6.724 eV |
| ▸ | S50 | B1g | 0.000 | 6.728 eV |
| ▸ | S51 | Au | 0.000 | 6.743 eV |
| ▸ | S52 | B3g | 0.000 | 6.744 eV |
| ▸ | S53 | B3g | 0.000 | 6.760 eV |
| ▸ | S54 | B1u | 0.010 | 6.765 eV |
| ▸ | S55 | B3u | 0.009 | 6.847 eV |
| ▸ | S56 | Ag | 0.000 | 6.874 eV |
| ▸ | S57 | B2u | 0.027 | 6.916 eV |
| ▸ | S58 | B1u | 0.044 | 6.925 eV |
| ▸ | S59 | B3g | 0.000 | 6.940 eV |
| ▸ | S60 | B3g | 0.000 | 6.991 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39879.96
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 16:34:46
Added 2026-09-15 07:26:01
Legacy ID None
System
Full Name 1,4,8,11-Tetramethyl-6,13-diphenylpentacene
Short Name 1,4,8,11-tetramethyl-6,13-diphenylpentacene
PubChem CID 101506798
Formula C38H30
Mass 486.7 u
Point Group D2h
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 |
|---|---|---|---|---|---|---|---|
| 2099 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix