TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.038 | 3.465 eV |
| ▸ | S2 | — | 0.024 | 3.557 eV |
| ▸ | S3 | — | 0.021 | 3.631 eV |
| ▸ | S4 | — | 0.061 | 3.740 eV |
| ▸ | S5 | — | 0.008 | 3.883 eV |
| ▸ | S6 | — | 0.248 | 4.224 eV |
| ▸ | S7 | — | 0.171 | 4.360 eV |
| ▸ | S8 | — | 0.870 | 4.382 eV |
| ▸ | S9 | — | 0.591 | 4.483 eV |
| ▸ | S10 | — | 0.156 | 4.654 eV |
| ▸ | S11 | — | 0.288 | 4.683 eV |
| ▸ | S12 | — | 0.083 | 4.716 eV |
| ▸ | S13 | — | 0.079 | 4.738 eV |
| ▸ | S14 | — | 0.930 | 4.751 eV |
| ▸ | S15 | — | 0.167 | 4.782 eV |
| ▸ | S16 | — | 0.248 | 4.840 eV |
| ▸ | S17 | — | 0.382 | 4.892 eV |
| ▸ | S18 | — | 0.047 | 4.917 eV |
| ▸ | S19 | — | 0.178 | 4.953 eV |
| ▸ | S20 | — | 0.125 | 4.982 eV |
| ▸ | S21 | — | 0.186 | 4.988 eV |
| ▸ | S22 | — | 0.299 | 5.018 eV |
| ▸ | S23 | — | 0.261 | 5.036 eV |
| ▸ | S24 | — | 0.045 | 5.074 eV |
| ▸ | S25 | — | 0.137 | 5.096 eV |
| ▸ | S26 | — | 0.091 | 5.111 eV |
| ▸ | S27 | — | 0.027 | 5.180 eV |
| ▸ | S28 | — | 0.009 | 5.192 eV |
| ▸ | S29 | — | 0.044 | 5.213 eV |
| ▸ | S30 | — | 0.030 | 5.248 eV |
| ▸ | S31 | — | 0.229 | 5.271 eV |
| ▸ | S32 | — | 0.187 | 5.528 eV |
| ▸ | S33 | — | 0.025 | 5.572 eV |
| ▸ | S34 | — | 0.003 | 5.641 eV |
| ▸ | S35 | — | 0.003 | 5.667 eV |
| ▸ | S36 | — | 0.037 | 5.688 eV |
| ▸ | S37 | — | 0.001 | 5.705 eV |
| ▸ | S38 | — | 0.007 | 5.721 eV |
| ▸ | S39 | — | 0.024 | 5.764 eV |
| ▸ | S40 | — | 0.002 | 5.802 eV |
| ▸ | S41 | — | 0.023 | 5.870 eV |
| ▸ | S42 | — | 0.006 | 5.906 eV |
| ▸ | S43 | — | 0.005 | 5.941 eV |
| ▸ | S44 | — | 0.008 | 5.978 eV |
| ▸ | S45 | — | 0.019 | 6.017 eV |
| ▸ | S46 | — | 0.012 | 6.047 eV |
| ▸ | S47 | — | 0.018 | 6.059 eV |
| ▸ | S48 | — | 0.036 | 6.087 eV |
| ▸ | S49 | — | 0.009 | 6.098 eV |
| ▸ | S50 | — | 0.002 | 6.120 eV |
| ▸ | S51 | — | 0.014 | 6.131 eV |
| ▸ | S52 | — | 0.007 | 6.164 eV |
| ▸ | S53 | — | 0.005 | 6.177 eV |
| ▸ | S54 | — | 0.017 | 6.201 eV |
| ▸ | S55 | — | 0.026 | 6.228 eV |
| ▸ | S56 | — | 0.024 | 6.247 eV |
| ▸ | S57 | — | 0.004 | 6.276 eV |
| ▸ | S58 | — | 0.007 | 6.282 eV |
| ▸ | S59 | — | 0.010 | 6.316 eV |
| ▸ | S60 | — | 0.006 | 6.332 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -53205.27
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 10:55:41
Added 2026-09-15 08:42:46
Legacy ID None
System
Full Name 2-Coronen-1-ylcoronene-1-carbaldehyde
Short Name bicoronal
PubChem CID 129627877
Formula C49H22O
Mass 626.7 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2184 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix