TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.518 | 3.422 eV |
| ▸ | S2 | B2 | 0.005 | 4.011 eV |
| ▸ | S3 | A1 | 0.005 | 4.360 eV |
| ▸ | S4 | B2 | 0.004 | 4.601 eV |
| ▸ | S5 | B2 | 0.021 | 4.936 eV |
| ▸ | S6 | A1 | 0.001 | 4.987 eV |
| ▸ | S7 | A1 | 0.007 | 5.242 eV |
| ▸ | S8 | B2 | 0.022 | 5.304 eV |
| ▸ | S9 | A1 | 0.727 | 5.740 eV |
| ▸ | S10 | B2 | 0.000 | 5.956 eV |
| ▸ | S11 | A1 | 0.008 | 6.212 eV |
| ▸ | S12 | B1 | 0.000 | 6.279 eV |
| ▸ | S13 | B2 | 0.354 | 6.308 eV |
| ▸ | S14 | A2 | 0.000 | 6.338 eV |
| ▸ | S15 | A1 | 0.212 | 6.401 eV |
| ▸ | S16 | A1 | 0.015 | 6.501 eV |
| ▸ | S17 | A2 | 0.000 | 6.518 eV |
| ▸ | S18 | A2 | 0.000 | 6.547 eV |
| ▸ | S19 | B2 | 0.033 | 6.684 eV |
| ▸ | S20 | A1 | 0.008 | 6.690 eV |
| ▸ | S21 | B1 | 0.000 | 6.696 eV |
| ▸ | S22 | B2 | 0.469 | 6.822 eV |
| ▸ | S23 | B2 | 0.314 | 6.845 eV |
| ▸ | S24 | A2 | 0.000 | 6.952 eV |
| ▸ | S25 | A1 | 0.034 | 6.976 eV |
| ▸ | S26 | B2 | 0.115 | 6.995 eV |
| ▸ | S27 | B1 | 0.000 | 7.085 eV |
| ▸ | S28 | B1 | 0.004 | 7.098 eV |
| ▸ | S29 | A1 | 0.104 | 7.144 eV |
| ▸ | S30 | A1 | 0.363 | 7.186 eV |
| ▸ | S31 | B2 | 0.238 | 7.188 eV |
| ▸ | S32 | A1 | 0.023 | 7.256 eV |
| ▸ | S33 | B2 | 0.005 | 7.289 eV |
| ▸ | S34 | A2 | 0.000 | 7.362 eV |
| ▸ | S35 | A1 | 2.305 | 7.392 eV |
| ▸ | S36 | B2 | 0.620 | 7.400 eV |
| ▸ | S37 | B1 | 0.000 | 7.435 eV |
| ▸ | S38 | A2 | 0.000 | 7.487 eV |
| ▸ | S39 | A1 | 0.004 | 7.513 eV |
| ▸ | S40 | B1 | 0.001 | 7.549 eV |
| ▸ | S41 | A2 | 0.000 | 7.639 eV |
| ▸ | S42 | B2 | 0.646 | 7.640 eV |
| ▸ | S43 | B1 | 0.003 | 7.691 eV |
| ▸ | S44 | A2 | 0.000 | 7.702 eV |
| ▸ | S45 | A1 | 0.003 | 7.865 eV |
| ▸ | S46 | A2 | 0.000 | 7.883 eV |
| ▸ | S47 | A2 | 0.000 | 7.895 eV |
| ▸ | S48 | B1 | 0.000 | 7.937 eV |
| ▸ | S49 | B1 | 0.000 | 7.973 eV |
| ▸ | S50 | A2 | 0.000 | 7.984 eV |
| ▸ | S51 | B1 | 0.008 | 7.995 eV |
| ▸ | S52 | A2 | 0.000 | 8.011 eV |
| ▸ | S53 | B1 | 0.004 | 8.064 eV |
| ▸ | S54 | A2 | 0.000 | 8.091 eV |
| ▸ | S55 | B1 | 0.002 | 8.212 eV |
| ▸ | S56 | A2 | 0.000 | 8.224 eV |
| ▸ | S57 | A1 | 0.000 | 8.359 eV |
| ▸ | S58 | A2 | 0.000 | 8.374 eV |
| ▸ | S59 | B1 | 0.005 | 8.400 eV |
| ▸ | S60 | B1 | 0.001 | 8.442 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21959.84
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:39:04
Added 2026-09-10 21:10:50
Legacy ID None
System
Full Name Cyclopenta[ghi]perylene
Short Name cyclopenta[ghi]perylene
PubChem CID 6431290
Formula C21H12
Mass 264.3 u
Point Group C2v
Orientation yz
Aliases hexacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{4,20}.0^{16,21}]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene
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 |
|---|---|---|---|---|---|---|---|
| 1634 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix