TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.137 | 3.340 eV |
| ▸ | S2 | — | 0.041 | 3.587 eV |
| ▸ | S3 | — | 0.038 | 4.265 eV |
| ▸ | S4 | — | 0.330 | 4.420 eV |
| ▸ | S5 | — | 0.118 | 4.645 eV |
| ▸ | S6 | — | 0.162 | 4.785 eV |
| ▸ | S7 | — | 0.150 | 4.821 eV |
| ▸ | S8 | — | 0.285 | 4.987 eV |
| ▸ | S9 | — | 0.233 | 5.201 eV |
| ▸ | S10 | — | 0.144 | 5.251 eV |
| ▸ | S11 | — | 0.210 | 5.383 eV |
| ▸ | S12 | — | 0.080 | 5.448 eV |
| ▸ | S13 | — | 0.347 | 5.528 eV |
| ▸ | S14 | — | 0.037 | 5.613 eV |
| ▸ | S15 | — | 0.017 | 5.725 eV |
| ▸ | S16 | — | 0.134 | 5.757 eV |
| ▸ | S17 | — | 0.035 | 5.906 eV |
| ▸ | S18 | — | 0.008 | 6.012 eV |
| ▸ | S19 | — | 0.094 | 6.135 eV |
| ▸ | S20 | — | 0.021 | 6.274 eV |
| ▸ | S21 | — | 0.055 | 6.283 eV |
| ▸ | S22 | — | 0.063 | 6.413 eV |
| ▸ | S23 | — | 0.015 | 6.443 eV |
| ▸ | S24 | — | 0.085 | 6.548 eV |
| ▸ | S25 | — | 0.079 | 6.574 eV |
| ▸ | S26 | — | 0.056 | 6.591 eV |
| ▸ | S27 | — | 0.048 | 6.678 eV |
| ▸ | S28 | — | 0.310 | 6.713 eV |
| ▸ | S29 | — | 0.060 | 6.769 eV |
| ▸ | S30 | — | 0.176 | 6.812 eV |
| ▸ | S31 | — | 0.178 | 6.958 eV |
| ▸ | S32 | — | 0.029 | 7.008 eV |
| ▸ | S33 | — | 0.181 | 7.075 eV |
| ▸ | S34 | — | 0.071 | 7.101 eV |
| ▸ | S35 | — | 0.287 | 7.121 eV |
| ▸ | S36 | — | 0.048 | 7.178 eV |
| ▸ | S37 | — | 0.315 | 7.235 eV |
| ▸ | S38 | — | 0.006 | 7.274 eV |
| ▸ | S39 | — | 0.166 | 7.302 eV |
| ▸ | S40 | — | 0.092 | 7.321 eV |
| ▸ | S41 | — | 0.060 | 7.353 eV |
| ▸ | S42 | — | 0.040 | 7.365 eV |
| ▸ | S43 | — | 0.021 | 7.418 eV |
| ▸ | S44 | — | 0.011 | 7.455 eV |
| ▸ | S45 | — | 0.020 | 7.467 eV |
| ▸ | S46 | — | 0.010 | 7.510 eV |
| ▸ | S47 | — | 0.088 | 7.511 eV |
| ▸ | S48 | — | 0.012 | 7.529 eV |
| ▸ | S49 | — | 0.146 | 7.587 eV |
| ▸ | S50 | — | 0.162 | 7.596 eV |
| ▸ | S51 | — | 0.022 | 7.636 eV |
| ▸ | S52 | — | 0.182 | 7.672 eV |
| ▸ | S53 | — | 0.053 | 7.701 eV |
| ▸ | S54 | — | 0.038 | 7.731 eV |
| ▸ | S55 | — | 0.018 | 7.738 eV |
| ▸ | S56 | — | 0.030 | 7.782 eV |
| ▸ | S57 | — | 0.029 | 7.793 eV |
| ▸ | S58 | — | 0.015 | 7.835 eV |
| ▸ | S59 | — | 0.003 | 7.876 eV |
| ▸ | S60 | — | 0.002 | 7.911 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25039.76
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:54:57
Added 2026-09-10 20:39:49
Legacy ID None
System
Full Name Benzo[11,12]chryseno[5,6-b]oxirene
Short Name CID158458
PubChem CID 158458
Formula C22H12O
Mass 292.3 u
Point Group C1
Orientation xy
Aliases 16-oxahexacyclo[12.9.0.0^{2,7}.0^{8,13}.0^{15,17}.0^{18,23}]tricosa-1(14),2,4,6,8,10,12,15(17),18,20,22-undecaene
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 |
|---|---|---|---|---|---|---|---|
| 1503 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix