TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1g | 0.000 | 2.556 eV |
| ▸ | S2 | B3u | 0.780 | 3.085 eV |
| ▸ | S3 | B2u | 0.000 | 3.380 eV |
| ▸ | S4 | B1g | 0.000 | 3.780 eV |
| ▸ | S5 | B2u | 0.137 | 4.286 eV |
| ▸ | S6 | Ag | 0.000 | 4.550 eV |
| ▸ | S7 | Ag | 0.000 | 4.729 eV |
| ▸ | S8 | B1g | 0.000 | 4.825 eV |
| ▸ | S9 | B2u | 0.050 | 4.867 eV |
| ▸ | S10 | B3u | 0.000 | 4.946 eV |
| ▸ | S11 | B2g | 0.000 | 5.469 eV |
| ▸ | S12 | Ag | 0.000 | 5.494 eV |
| ▸ | S13 | B1g | 0.000 | 5.536 eV |
| ▸ | S14 | B1g | 0.000 | 5.561 eV |
| ▸ | S15 | B2u | 0.142 | 5.699 eV |
| ▸ | S16 | B3g | 0.000 | 5.702 eV |
| ▸ | S17 | B3u | 0.523 | 5.785 eV |
| ▸ | S18 | B1u | 0.000 | 5.990 eV |
| ▸ | S19 | B1g | 0.000 | 6.051 eV |
| ▸ | S20 | B2u | 0.803 | 6.242 eV |
| ▸ | S21 | Ag | 0.000 | 6.303 eV |
| ▸ | S22 | B3u | 0.137 | 6.327 eV |
| ▸ | S23 | B1g | 0.000 | 6.428 eV |
| ▸ | S24 | B3u | 0.870 | 6.493 eV |
| ▸ | S25 | Ag | 0.000 | 6.657 eV |
| ▸ | S26 | B2g | 0.000 | 6.703 eV |
| ▸ | S27 | B3u | 1.421 | 6.726 eV |
| ▸ | S28 | Au | 0.000 | 6.747 eV |
| ▸ | S29 | B1g | 0.000 | 6.779 eV |
| ▸ | S30 | B3u | 0.217 | 6.849 eV |
| ▸ | S31 | Au | 0.000 | 6.876 eV |
| ▸ | S32 | B2u | 0.209 | 6.924 eV |
| ▸ | S33 | B3u | 0.040 | 6.941 eV |
| ▸ | S34 | B2g | 0.000 | 6.952 eV |
| ▸ | S35 | B1u | 0.000 | 6.959 eV |
| ▸ | S36 | Ag | 0.000 | 7.077 eV |
| ▸ | S37 | B3u | 0.137 | 7.105 eV |
| ▸ | S38 | Ag | 0.000 | 7.118 eV |
| ▸ | S39 | B2u | 0.037 | 7.195 eV |
| ▸ | S40 | Ag | 0.000 | 7.342 eV |
| ▸ | S41 | Au | 0.000 | 7.377 eV |
| ▸ | S42 | B2u | 0.507 | 7.419 eV |
| ▸ | S43 | B1u | 0.002 | 7.427 eV |
| ▸ | S44 | B3u | 0.465 | 7.431 eV |
| ▸ | S45 | B3g | 0.000 | 7.492 eV |
| ▸ | S46 | B2g | 0.000 | 7.508 eV |
| ▸ | S47 | Au | 0.000 | 7.533 eV |
| ▸ | S48 | B1g | 0.000 | 7.535 eV |
| ▸ | S49 | Ag | 0.000 | 7.555 eV |
| ▸ | S50 | B3g | 0.000 | 7.578 eV |
| ▸ | S51 | B1u | 0.000 | 7.657 eV |
| ▸ | S52 | B1u | 0.008 | 7.696 eV |
| ▸ | S53 | Ag | 0.000 | 7.741 eV |
| ▸ | S54 | B1g | 0.000 | 7.752 eV |
| ▸ | S55 | Au | 0.000 | 7.752 eV |
| ▸ | S56 | B1u | 0.001 | 7.757 eV |
| ▸ | S57 | B2g | 0.000 | 7.772 eV |
| ▸ | S58 | B2g | 0.000 | 7.777 eV |
| ▸ | S59 | B3g | 0.000 | 7.779 eV |
| ▸ | S60 | B2u | 0.837 | 7.818 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25069.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:36:09
Added 2026-09-10 21:20:17
Legacy ID None
System
Full Name Dicyclopenta[cd,lm]perylene
Short Name dicyclopenta(cd,lm)perylene
PubChem CID 157703
Formula C24H12
Mass 300.4 u
Point Group D2h
Orientation xy
Aliases heptacyclo[13.5.2.2^{2,5}.0^{3,11}.0^{4,8}.0^{12,21}.0^{18,22}]tetracosa-1(21),2,4,6,8,10,12,14,16,18(22),19,23-dodecaene
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 |
|---|---|---|---|---|---|---|---|
| 1667 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix