TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.008 | 3.553 eV |
| ▸ | S2 | A' | 0.030 | 3.842 eV |
| ▸ | S3 | A' | 0.155 | 4.598 eV |
| ▸ | S4 | A' | 0.343 | 4.624 eV |
| ▸ | S5 | A' | 0.013 | 4.742 eV |
| ▸ | S6 | A' | 0.849 | 4.877 eV |
| ▸ | S7 | A' | 0.706 | 4.881 eV |
| ▸ | S8 | A' | 0.152 | 5.035 eV |
| ▸ | S9 | A' | 0.092 | 5.128 eV |
| ▸ | S10 | A' | 0.134 | 5.151 eV |
| ▸ | S11 | A' | 0.178 | 5.260 eV |
| ▸ | S12 | A' | 0.080 | 5.629 eV |
| ▸ | S13 | A' | 0.010 | 5.685 eV |
| ▸ | S14 | A' | 0.006 | 5.834 eV |
| ▸ | S15 | A' | 0.021 | 5.969 eV |
| ▸ | S16 | A' | 0.006 | 5.993 eV |
| ▸ | S17 | A' | 0.011 | 6.113 eV |
| ▸ | S18 | A' | 0.000 | 6.261 eV |
| ▸ | S19 | A' | 0.015 | 6.333 eV |
| ▸ | S20 | A' | 0.074 | 6.370 eV |
| ▸ | S21 | A' | 0.016 | 6.505 eV |
| ▸ | S22 | A' | 0.169 | 6.539 eV |
| ▸ | S23 | A" | 0.000 | 6.550 eV |
| ▸ | S24 | A' | 0.023 | 6.584 eV |
| ▸ | S25 | A' | 0.102 | 6.674 eV |
| ▸ | S26 | A" | 0.000 | 6.733 eV |
| ▸ | S27 | A" | 0.000 | 6.823 eV |
| ▸ | S28 | A" | 0.000 | 6.850 eV |
| ▸ | S29 | A' | 1.225 | 6.885 eV |
| ▸ | S30 | A" | 0.000 | 6.900 eV |
| ▸ | S31 | A' | 0.291 | 6.934 eV |
| ▸ | S32 | A" | 0.000 | 6.947 eV |
| ▸ | S33 | A' | 0.609 | 6.954 eV |
| ▸ | S34 | A' | 0.042 | 7.001 eV |
| ▸ | S35 | A' | 0.328 | 7.078 eV |
| ▸ | S36 | A' | 0.511 | 7.162 eV |
| ▸ | S37 | A" | 0.000 | 7.205 eV |
| ▸ | S38 | A" | 0.000 | 7.229 eV |
| ▸ | S39 | A' | 1.171 | 7.291 eV |
| ▸ | S40 | A" | 0.000 | 7.333 eV |
| ▸ | S41 | A' | 0.408 | 7.446 eV |
| ▸ | S42 | A" | 0.001 | 7.462 eV |
| ▸ | S43 | A' | 0.203 | 7.484 eV |
| ▸ | S44 | A" | 0.002 | 7.496 eV |
| ▸ | S45 | A" | 0.000 | 7.504 eV |
| ▸ | S46 | A" | 0.000 | 7.541 eV |
| ▸ | S47 | A" | 0.001 | 7.585 eV |
| ▸ | S48 | A' | 0.536 | 7.603 eV |
| ▸ | S49 | A' | 0.415 | 7.621 eV |
| ▸ | S50 | A" | 0.001 | 7.628 eV |
| ▸ | S51 | A" | 0.000 | 7.647 eV |
| ▸ | S52 | A" | 0.001 | 7.650 eV |
| ▸ | S53 | A' | 0.006 | 7.679 eV |
| ▸ | S54 | A' | 0.237 | 7.729 eV |
| ▸ | S55 | A" | 0.000 | 7.760 eV |
| ▸ | S56 | A' | 0.052 | 7.798 eV |
| ▸ | S57 | A" | 0.000 | 7.812 eV |
| ▸ | S58 | A' | 0.114 | 7.822 eV |
| ▸ | S59 | A' | 0.283 | 7.824 eV |
| ▸ | S60 | A" | 0.004 | 7.838 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27582.32
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:02:55
Added 2026-09-10 21:09:32
Legacy ID None
System
Full Name Coronene-1-carbonitrile
Short Name cyanocoronene
PubChem CID 86132007
Formula C25H11N
Mass 325.4 u
Point Group Cs
Orientation xy
Aliases 1-Cyanocoronene
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 |
|---|---|---|---|---|---|---|---|
| 1628 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix