TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.020 | 3.218 eV |
| ▸ | S2 | B1 | 0.040 | 3.719 eV |
| ▸ | S3 | A1 | 0.073 | 3.729 eV |
| ▸ | S4 | A1 | 0.105 | 4.482 eV |
| ▸ | S5 | B1 | 0.128 | 4.491 eV |
| ▸ | S6 | A1 | 0.719 | 4.633 eV |
| ▸ | S7 | A1 | 0.016 | 4.888 eV |
| ▸ | S8 | B1 | 0.763 | 4.924 eV |
| ▸ | S9 | B1 | 0.056 | 5.006 eV |
| ▸ | S10 | A1 | 0.239 | 5.132 eV |
| ▸ | S11 | B1 | 0.007 | 5.204 eV |
| ▸ | S12 | B1 | 0.067 | 5.412 eV |
| ▸ | S13 | A1 | 0.010 | 5.501 eV |
| ▸ | S14 | A1 | 0.008 | 5.615 eV |
| ▸ | S15 | B1 | 0.044 | 5.664 eV |
| ▸ | S16 | A1 | 0.011 | 5.844 eV |
| ▸ | S17 | B1 | 0.056 | 5.862 eV |
| ▸ | S18 | A1 | 0.242 | 5.931 eV |
| ▸ | S19 | B1 | 0.102 | 5.955 eV |
| ▸ | S20 | B2 | 0.000 | 6.083 eV |
| ▸ | S21 | A1 | 0.292 | 6.131 eV |
| ▸ | S22 | B1 | 0.004 | 6.216 eV |
| ▸ | S23 | A1 | 0.034 | 6.217 eV |
| ▸ | S24 | B1 | 0.034 | 6.336 eV |
| ▸ | S25 | A2 | 0.000 | 6.348 eV |
| ▸ | S26 | B1 | 0.000 | 6.433 eV |
| ▸ | S27 | A1 | 0.169 | 6.480 eV |
| ▸ | S28 | A1 | 0.643 | 6.722 eV |
| ▸ | S29 | A2 | 0.000 | 6.774 eV |
| ▸ | S30 | A1 | 1.201 | 6.789 eV |
| ▸ | S31 | B1 | 0.017 | 6.801 eV |
| ▸ | S32 | B2 | 0.000 | 6.851 eV |
| ▸ | S33 | B1 | 0.075 | 6.856 eV |
| ▸ | S34 | B2 | 0.000 | 6.952 eV |
| ▸ | S35 | B2 | 0.000 | 7.086 eV |
| ▸ | S36 | A1 | 0.048 | 7.090 eV |
| ▸ | S37 | B1 | 0.131 | 7.140 eV |
| ▸ | S38 | A2 | 0.000 | 7.154 eV |
| ▸ | S39 | B1 | 1.974 | 7.165 eV |
| ▸ | S40 | A1 | 0.681 | 7.250 eV |
| ▸ | S41 | A1 | 0.011 | 7.265 eV |
| ▸ | S42 | A2 | 0.000 | 7.310 eV |
| ▸ | S43 | A1 | 0.139 | 7.370 eV |
| ▸ | S44 | A2 | 0.000 | 7.377 eV |
| ▸ | S45 | B2 | 0.002 | 7.424 eV |
| ▸ | S46 | B1 | 0.004 | 7.429 eV |
| ▸ | S47 | B2 | 0.001 | 7.487 eV |
| ▸ | S48 | B2 | 0.000 | 7.523 eV |
| ▸ | S49 | A1 | 0.037 | 7.528 eV |
| ▸ | S50 | A2 | 0.000 | 7.542 eV |
| ▸ | S51 | A2 | 0.000 | 7.599 eV |
| ▸ | S52 | B2 | 0.001 | 7.613 eV |
| ▸ | S53 | B2 | 0.002 | 7.624 eV |
| ▸ | S54 | B1 | 0.317 | 7.626 eV |
| ▸ | S55 | A2 | 0.000 | 7.635 eV |
| ▸ | S56 | B1 | 0.680 | 7.670 eV |
| ▸ | S57 | A1 | 0.110 | 7.725 eV |
| ▸ | S58 | B2 | 0.001 | 7.731 eV |
| ▸ | S59 | A2 | 0.000 | 7.746 eV |
| ▸ | S60 | B1 | 0.209 | 7.752 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27145.35
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:55:42
Added 2026-09-10 21:09:52
Legacy ID None
System
Full Name Cyclopenta[bc]coronene
Short Name cyclopenta[bc]coronene
PubChem CID 86260241
Formula C26H12
Mass 324.4 u
Point Group C2v
Orientation zx
Aliases octacyclo[16.7.1.0^{4,25}.0^{6,23}.0^{9,22}.0^{12,21}.0^{15,20}.0^{19,24}]hexacosa-1(26),2,4(25),5,7,9(22),10,12(21),13,15(20),16,18,23-tridecaene
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 |
|---|---|---|---|---|---|---|---|
| 1629 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix