TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | B2u | 0.201 | 2.504 eV |
| ▸ | S2 | B3u | 0.000 | 3.489 eV |
| ▸ | S3 | B1g | 0.000 | 3.732 eV |
| ▸ | S4 | B1g | 0.000 | 3.913 eV |
| ▸ | S5 | B2g | 0.000 | 4.633 eV |
| ▸ | S6 | Au | 0.000 | 4.689 eV |
| ▸ | S7 | B1g | 0.000 | 4.713 eV |
| ▸ | S8 | B3u | 2.759 | 4.717 eV |
| ▸ | S9 | Au | 0.000 | 4.727 eV |
| ▸ | S10 | B2u | 0.000 | 4.785 eV |
| ▸ | S11 | Ag | 0.000 | 4.786 eV |
| ▸ | S12 | B2g | 0.000 | 4.800 eV |
| ▸ | S13 | B2u | 0.000 | 4.918 eV |
| ▸ | S14 | B3u | 1.677 | 4.956 eV |
| ▸ | S15 | B1g | 0.000 | 5.136 eV |
| ▸ | S16 | B3u | 0.459 | 5.160 eV |
| ▸ | S17 | B2u | 0.000 | 5.534 eV |
| ▸ | S18 | B1u | 0.000 | 5.538 eV |
| ▸ | S19 | B3g | 0.000 | 5.538 eV |
| ▸ | S20 | B1g | 0.000 | 5.550 eV |
| ▸ | S21 | B2u | 0.065 | 5.726 eV |
| ▸ | S22 | B1g | 0.000 | 5.760 eV |
| ▸ | S23 | B1u | 0.000 | 5.774 eV |
| ▸ | S24 | Ag | 0.000 | 5.903 eV |
| ▸ | S25 | B3u | 0.004 | 5.990 eV |
| ▸ | S26 | B3g | 0.000 | 5.995 eV |
| ▸ | S27 | Ag | 0.000 | 6.046 eV |
| ▸ | S28 | B2u | 0.021 | 6.202 eV |
| ▸ | S29 | B2g | 0.000 | 6.220 eV |
| ▸ | S30 | B2u | 0.868 | 6.246 eV |
| ▸ | S31 | B1u | 0.000 | 6.299 eV |
| ▸ | S32 | Au | 0.000 | 6.315 eV |
| ▸ | S33 | Ag | 0.000 | 6.326 eV |
| ▸ | S34 | B2u | 0.133 | 6.387 eV |
| ▸ | S35 | B3g | 0.000 | 6.398 eV |
| ▸ | S36 | Ag | 0.000 | 6.401 eV |
| ▸ | S37 | B1u | 0.006 | 6.432 eV |
| ▸ | S38 | B3g | 0.000 | 6.461 eV |
| ▸ | S39 | Au | 0.000 | 6.461 eV |
| ▸ | S40 | B2u | 0.010 | 6.568 eV |
| ▸ | S41 | B1u | 0.008 | 6.617 eV |
| ▸ | S42 | B1g | 0.000 | 6.618 eV |
| ▸ | S43 | B3g | 0.000 | 6.644 eV |
| ▸ | S44 | Ag | 0.000 | 6.687 eV |
| ▸ | S45 | B1u | 0.001 | 6.703 eV |
| ▸ | S46 | B2g | 0.000 | 6.712 eV |
| ▸ | S47 | B1u | 0.011 | 6.748 eV |
| ▸ | S48 | Ag | 0.000 | 6.764 eV |
| ▸ | S49 | B3g | 0.000 | 6.789 eV |
| ▸ | S50 | B1u | 0.001 | 6.832 eV |
| ▸ | S51 | B1g | 0.000 | 6.875 eV |
| ▸ | S52 | B3g | 0.000 | 6.892 eV |
| ▸ | S53 | B1u | 0.035 | 6.899 eV |
| ▸ | S54 | B3u | 0.007 | 6.956 eV |
| ▸ | S55 | B3g | 0.000 | 6.960 eV |
| ▸ | S56 | B2u | 0.020 | 6.994 eV |
| ▸ | S57 | B3g | 0.000 | 7.008 eV |
| ▸ | S58 | Ag | 0.000 | 7.011 eV |
| ▸ | S59 | B2u | 0.018 | 7.034 eV |
| ▸ | S60 | Ag | 0.000 | 7.055 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35601.56
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 07:03:40
Legacy ID None
System
Full Name 6,13-Diphenylpentacene
Short Name 6,13-diphenylpentacene
Formula C34H22
Mass 430.6 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 |
|---|---|---|---|---|---|---|---|
| 1803 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix