TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1u | 0.157 | 2.463 eV |
| ▸ | S2 | B3u | 0.001 | 3.488 eV |
| ▸ | S3 | B2g | 0.000 | 3.649 eV |
| ▸ | S4 | B2g | 0.000 | 3.968 eV |
| ▸ | S5 | B1u | 0.003 | 4.418 eV |
| ▸ | S6 | Ag | 0.000 | 4.750 eV |
| ▸ | S7 | B3u | 4.949 | 4.812 eV |
| ▸ | S8 | B1u | 0.006 | 4.959 eV |
| ▸ | S9 | B2g | 0.000 | 5.430 eV |
| ▸ | S10 | B1u | 0.016 | 5.483 eV |
| ▸ | S11 | B2g | 0.000 | 5.622 eV |
| ▸ | S12 | B3g | 0.000 | 5.691 eV |
| ▸ | S13 | Au | 0.000 | 5.718 eV |
| ▸ | S14 | B1u | 0.050 | 5.747 eV |
| ▸ | S15 | Ag | 0.000 | 5.748 eV |
| ▸ | S16 | B1g | 0.000 | 5.816 eV |
| ▸ | S17 | B2u | 0.000 | 5.840 eV |
| ▸ | S18 | B3u | 0.020 | 5.893 eV |
| ▸ | S19 | B1u | 0.033 | 5.935 eV |
| ▸ | S20 | B2u | 0.000 | 6.004 eV |
| ▸ | S21 | Ag | 0.000 | 6.067 eV |
| ▸ | S22 | B1g | 0.000 | 6.316 eV |
| ▸ | S23 | Ag | 0.000 | 6.333 eV |
| ▸ | S24 | B2g | 0.000 | 6.425 eV |
| ▸ | S25 | B1u | 0.421 | 6.438 eV |
| ▸ | S26 | Au | 0.000 | 6.500 eV |
| ▸ | S27 | Au | 0.000 | 6.628 eV |
| ▸ | S28 | B3g | 0.000 | 6.655 eV |
| ▸ | S29 | B2u | 0.001 | 6.732 eV |
| ▸ | S30 | Ag | 0.000 | 6.805 eV |
| ▸ | S31 | B1g | 0.000 | 6.809 eV |
| ▸ | S32 | B2g | 0.000 | 6.833 eV |
| ▸ | S33 | B3u | 0.006 | 6.870 eV |
| ▸ | S34 | B3g | 0.000 | 6.889 eV |
| ▸ | S35 | B2u | 0.001 | 6.901 eV |
| ▸ | S36 | Ag | 0.000 | 6.961 eV |
| ▸ | S37 | B3u | 0.078 | 6.967 eV |
| ▸ | S38 | B3g | 0.000 | 7.096 eV |
| ▸ | S39 | B2g | 0.000 | 7.205 eV |
| ▸ | S40 | B1u | 0.073 | 7.206 eV |
| ▸ | S41 | B3u | 0.009 | 7.298 eV |
| ▸ | S42 | B2g | 0.000 | 7.408 eV |
| ▸ | S43 | B1g | 0.000 | 7.424 eV |
| ▸ | S44 | B3u | 0.012 | 7.430 eV |
| ▸ | S45 | Au | 0.000 | 7.446 eV |
| ▸ | S46 | B3g | 0.000 | 7.463 eV |
| ▸ | S47 | B1u | 0.030 | 7.623 eV |
| ▸ | S48 | Au | 0.000 | 7.658 eV |
| ▸ | S49 | B2g | 0.000 | 7.675 eV |
| ▸ | S50 | B1g | 0.000 | 7.696 eV |
| ▸ | S51 | B3u | 0.412 | 7.733 eV |
| ▸ | S52 | B2u | 0.030 | 7.734 eV |
| ▸ | S53 | Au | 0.000 | 7.787 eV |
| ▸ | S54 | B3g | 0.000 | 7.797 eV |
| ▸ | S55 | Ag | 0.000 | 7.826 eV |
| ▸ | S56 | B1u | 0.181 | 7.826 eV |
| ▸ | S57 | B2u | 0.001 | 7.835 eV |
| ▸ | S58 | B1g | 0.000 | 7.881 eV |
| ▸ | S59 | B2g | 0.000 | 7.882 eV |
| ▸ | S60 | Au | 0.000 | 7.891 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -48043.31
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:18:03
Added 2026-09-14 07:03:19
Legacy ID None
System
Full Name 6,13-Dichloropentacene
Short Name 6,13-dichloropentacene
PubChem CID 12643839
Formula C22H12Cl2
Mass 347.2 u
Point Group D2h
Orientation xz
Aliases Pentacene, 6,13-dichloro-
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 |
|---|---|---|---|---|---|---|---|
| 1802 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix