TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.059 | 3.826 eV |
| ▸ | S2 | A' | 0.007 | 4.146 eV |
| ▸ | S3 | A' | 0.234 | 4.227 eV |
| ▸ | S4 | A' | 0.401 | 4.705 eV |
| ▸ | S5 | A' | 0.229 | 5.043 eV |
| ▸ | S6 | A' | 0.197 | 5.182 eV |
| ▸ | S7 | A' | 1.041 | 5.469 eV |
| ▸ | S8 | A' | 0.282 | 5.612 eV |
| ▸ | S9 | A' | 0.180 | 5.704 eV |
| ▸ | S10 | A' | 0.607 | 5.876 eV |
| ▸ | S11 | A' | 0.001 | 6.132 eV |
| ▸ | S12 | A' | 0.143 | 6.214 eV |
| ▸ | S13 | A' | 0.013 | 6.299 eV |
| ▸ | S14 | A' | 0.277 | 6.399 eV |
| ▸ | S15 | A' | 0.128 | 6.497 eV |
| ▸ | S16 | A" | 0.000 | 6.564 eV |
| ▸ | S17 | A' | 0.389 | 6.607 eV |
| ▸ | S18 | A' | 0.112 | 6.676 eV |
| ▸ | S19 | A" | 0.000 | 6.781 eV |
| ▸ | S20 | A" | 0.011 | 6.800 eV |
| ▸ | S21 | A' | 0.257 | 6.843 eV |
| ▸ | S22 | A' | 0.046 | 6.936 eV |
| ▸ | S23 | A" | 0.013 | 7.070 eV |
| ▸ | S24 | A' | 0.239 | 7.090 eV |
| ▸ | S25 | A" | 0.000 | 7.184 eV |
| ▸ | S26 | A" | 0.000 | 7.217 eV |
| ▸ | S27 | A' | 0.027 | 7.220 eV |
| ▸ | S28 | A" | 0.002 | 7.233 eV |
| ▸ | S29 | A" | 0.001 | 7.293 eV |
| ▸ | S30 | A' | 0.255 | 7.320 eV |
| ▸ | S31 | A' | 0.003 | 7.359 eV |
| ▸ | S32 | A" | 0.001 | 7.382 eV |
| ▸ | S33 | A" | 0.000 | 7.424 eV |
| ▸ | S34 | A' | 0.041 | 7.486 eV |
| ▸ | S35 | A" | 0.000 | 7.544 eV |
| ▸ | S36 | A" | 0.005 | 7.584 eV |
| ▸ | S37 | A" | 0.001 | 7.627 eV |
| ▸ | S38 | A" | 0.002 | 7.650 eV |
| ▸ | S39 | A' | 0.285 | 7.661 eV |
| ▸ | S40 | A" | 0.000 | 7.675 eV |
| ▸ | S41 | A" | 0.000 | 7.711 eV |
| ▸ | S42 | A' | 0.296 | 7.756 eV |
| ▸ | S43 | A" | 0.002 | 7.790 eV |
| ▸ | S44 | A" | 0.000 | 7.810 eV |
| ▸ | S45 | A' | 0.006 | 7.824 eV |
| ▸ | S46 | A' | 0.097 | 7.898 eV |
| ▸ | S47 | A' | 0.066 | 7.934 eV |
| ▸ | S48 | A" | 0.000 | 7.984 eV |
| ▸ | S49 | A' | 0.149 | 7.988 eV |
| ▸ | S50 | A" | 0.001 | 8.026 eV |
| ▸ | S51 | A" | 0.002 | 8.057 eV |
| ▸ | S52 | A" | 0.000 | 8.095 eV |
| ▸ | S53 | A" | 0.000 | 8.106 eV |
| ▸ | S54 | A' | 0.187 | 8.161 eV |
| ▸ | S55 | A" | 0.000 | 8.166 eV |
| ▸ | S56 | A" | 0.000 | 8.178 eV |
| ▸ | S57 | A' | 0.017 | 8.222 eV |
| ▸ | S58 | A" | 0.000 | 8.226 eV |
| ▸ | S59 | A" | 0.000 | 8.311 eV |
| ▸ | S60 | A" | 0.000 | 8.343 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24039.57
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:25:56
Added 2026-09-10 20:34:32
Legacy ID None
System
Full Name 18-Methoxypentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{13,18}]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
Short Name CID13610046
PubChem CID 13610046
Formula C21H14O
Mass 282.3 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1484 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix