TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.014 | 3.450 eV |
| ▸ | S2 | — | 0.455 | 3.469 eV |
| ▸ | S3 | — | 0.038 | 4.202 eV |
| ▸ | S4 | — | 0.011 | 4.263 eV |
| ▸ | S5 | — | 0.583 | 4.369 eV |
| ▸ | S6 | — | 0.674 | 4.383 eV |
| ▸ | S7 | — | 0.065 | 4.485 eV |
| ▸ | S8 | — | 0.014 | 4.544 eV |
| ▸ | S9 | — | 0.173 | 4.675 eV |
| ▸ | S10 | — | 0.091 | 4.712 eV |
| ▸ | S11 | — | 0.648 | 4.747 eV |
| ▸ | S12 | — | 0.098 | 4.758 eV |
| ▸ | S13 | — | 0.055 | 4.929 eV |
| ▸ | S14 | — | 0.010 | 5.064 eV |
| ▸ | S15 | — | 0.015 | 5.116 eV |
| ▸ | S16 | — | 0.001 | 5.148 eV |
| ▸ | S17 | — | 0.245 | 5.194 eV |
| ▸ | S18 | — | 0.059 | 5.267 eV |
| ▸ | S19 | — | 0.120 | 5.302 eV |
| ▸ | S20 | — | 0.145 | 5.335 eV |
| ▸ | S21 | — | 0.019 | 5.434 eV |
| ▸ | S22 | — | 0.059 | 5.450 eV |
| ▸ | S23 | — | 0.018 | 5.603 eV |
| ▸ | S24 | — | 0.013 | 5.678 eV |
| ▸ | S25 | — | 0.038 | 5.723 eV |
| ▸ | S26 | — | 0.091 | 5.760 eV |
| ▸ | S27 | — | 0.238 | 5.804 eV |
| ▸ | S28 | — | 0.319 | 5.837 eV |
| ▸ | S29 | — | 0.025 | 5.910 eV |
| ▸ | S30 | — | 0.047 | 5.933 eV |
| ▸ | S31 | — | 0.061 | 5.980 eV |
| ▸ | S32 | — | 0.001 | 6.001 eV |
| ▸ | S33 | — | 0.047 | 6.040 eV |
| ▸ | S34 | — | 0.066 | 6.067 eV |
| ▸ | S35 | — | 0.060 | 6.166 eV |
| ▸ | S36 | — | 0.153 | 6.210 eV |
| ▸ | S37 | — | 0.117 | 6.305 eV |
| ▸ | S38 | — | 0.060 | 6.317 eV |
| ▸ | S39 | — | 0.337 | 6.336 eV |
| ▸ | S40 | — | 0.204 | 6.386 eV |
| ▸ | S41 | — | 0.072 | 6.419 eV |
| ▸ | S42 | — | 0.016 | 6.452 eV |
| ▸ | S43 | — | 0.228 | 6.471 eV |
| ▸ | S44 | — | 0.670 | 6.487 eV |
| ▸ | S45 | — | 0.003 | 6.505 eV |
| ▸ | S46 | — | 0.035 | 6.538 eV |
| ▸ | S47 | — | 0.298 | 6.574 eV |
| ▸ | S48 | — | 0.035 | 6.584 eV |
| ▸ | S49 | — | 0.105 | 6.634 eV |
| ▸ | S50 | — | 0.048 | 6.664 eV |
| ▸ | S51 | — | 0.258 | 6.676 eV |
| ▸ | S52 | — | 0.394 | 6.720 eV |
| ▸ | S53 | — | 0.033 | 6.745 eV |
| ▸ | S54 | — | 0.120 | 6.767 eV |
| ▸ | S55 | — | 0.086 | 6.779 eV |
| ▸ | S56 | — | 0.124 | 6.802 eV |
| ▸ | S57 | — | 0.025 | 6.813 eV |
| ▸ | S58 | — | 0.095 | 6.820 eV |
| ▸ | S59 | — | 0.004 | 6.870 eV |
| ▸ | S60 | — | 0.174 | 6.894 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39717.68
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 16:02:28
Added 2026-09-14 09:10:37
Legacy ID None
System
Full Name Pentabenzo[a,cd,f,j,lm]perylene
Short Name pentabenzo[a,cd,f,j,lm]perylene
PubChem CID 85572007
Formula C38H20
Mass 476.6 u
Point Group C1
Orientation xy
Aliases decacyclo[22.10.2.2^{2,5}.0^{3,16}.0^{4,9}.0^{10,15}.0^{17,35}.0^{18,23}.0^{28,36}.0^{29,34}]octatriaconta-1,3(16),4,6,8,10,12,14,17(35),18,20,22,24,26,28(36),29,31,33,37-nonadecaene
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 |
|---|---|---|---|---|---|---|---|
| 2064 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix