TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3u | 1.057 | 3.350 eV |
| ▸ | S2 | B2u | 0.003 | 3.500 eV |
| ▸ | S3 | B2u | 0.001 | 4.225 eV |
| ▸ | S4 | Ag | 0.000 | 4.510 eV |
| ▸ | S5 | B1g | 0.000 | 4.582 eV |
| ▸ | S6 | B2u | 0.452 | 4.679 eV |
| ▸ | S7 | Ag | 0.000 | 4.804 eV |
| ▸ | S8 | B2u | 0.025 | 4.856 eV |
| ▸ | S9 | B1g | 0.000 | 4.865 eV |
| ▸ | S10 | B1g | 0.000 | 5.243 eV |
| ▸ | S11 | B3u | 1.829 | 5.253 eV |
| ▸ | S12 | B3u | 0.272 | 5.422 eV |
| ▸ | S13 | B3u | 0.094 | 5.665 eV |
| ▸ | S14 | B1g | 0.000 | 5.849 eV |
| ▸ | S15 | Ag | 0.000 | 5.872 eV |
| ▸ | S16 | B1g | 0.000 | 5.893 eV |
| ▸ | S17 | B2u | 0.000 | 5.964 eV |
| ▸ | S18 | B1g | 0.000 | 6.028 eV |
| ▸ | S19 | B3u | 0.265 | 6.091 eV |
| ▸ | S20 | B1u | 0.000 | 6.125 eV |
| ▸ | S21 | B1g | 0.000 | 6.176 eV |
| ▸ | S22 | B3u | 0.004 | 6.332 eV |
| ▸ | S23 | B3g | 0.000 | 6.418 eV |
| ▸ | S24 | B3u | 1.155 | 6.466 eV |
| ▸ | S25 | Ag | 0.000 | 6.496 eV |
| ▸ | S26 | Au | 0.000 | 6.531 eV |
| ▸ | S27 | B2u | 0.000 | 6.561 eV |
| ▸ | S28 | B1u | 0.003 | 6.593 eV |
| ▸ | S29 | B1g | 0.000 | 6.606 eV |
| ▸ | S30 | Au | 0.000 | 6.669 eV |
| ▸ | S31 | Ag | 0.000 | 6.803 eV |
| ▸ | S32 | B2g | 0.000 | 6.829 eV |
| ▸ | S33 | B3u | 1.296 | 6.885 eV |
| ▸ | S34 | B3g | 0.000 | 6.948 eV |
| ▸ | S35 | B2g | 0.000 | 7.047 eV |
| ▸ | S36 | Ag | 0.000 | 7.052 eV |
| ▸ | S37 | Au | 0.000 | 7.055 eV |
| ▸ | S38 | B2u | 0.110 | 7.056 eV |
| ▸ | S39 | B3g | 0.000 | 7.075 eV |
| ▸ | S40 | Ag | 0.000 | 7.137 eV |
| ▸ | S41 | Ag | 0.000 | 7.239 eV |
| ▸ | S42 | B2u | 0.503 | 7.296 eV |
| ▸ | S43 | B2u | 0.458 | 7.378 eV |
| ▸ | S44 | Au | 0.000 | 7.410 eV |
| ▸ | S45 | B3g | 0.000 | 7.411 eV |
| ▸ | S46 | Ag | 0.000 | 7.427 eV |
| ▸ | S47 | B2u | 0.345 | 7.428 eV |
| ▸ | S48 | B1u | 0.004 | 7.465 eV |
| ▸ | S49 | B1u | 0.002 | 7.475 eV |
| ▸ | S50 | Au | 0.000 | 7.490 eV |
| ▸ | S51 | Ag | 0.000 | 7.588 eV |
| ▸ | S52 | B3g | 0.000 | 7.607 eV |
| ▸ | S53 | B3u | 0.003 | 7.632 eV |
| ▸ | S54 | B2u | 0.185 | 7.658 eV |
| ▸ | S55 | Ag | 0.000 | 7.671 eV |
| ▸ | S56 | Au | 0.000 | 7.684 eV |
| ▸ | S57 | B2g | 0.000 | 7.710 eV |
| ▸ | S58 | B1g | 0.000 | 7.713 eV |
| ▸ | S59 | B3g | 0.000 | 7.762 eV |
| ▸ | S60 | B2u | 0.015 | 7.790 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27177.91
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:32:16
Added 2026-09-10 21:18:04
Legacy ID None
System
Full Name Dibenzo[cd,lm]perylene
Short Name dibenzo[cd,lm]perylene
PubChem CID 9103
Formula C26H14
Mass 326.4 u
Point Group D2h
Orientation xy
Aliases
heptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
Peropyren
Peropyrene
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 |
|---|---|---|---|---|---|---|---|
| 1658 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix