TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.012 | 3.790 eV |
| ▸ | S2 | — | 0.175 | 4.087 eV |
| ▸ | S3 | — | 0.097 | 4.760 eV |
| ▸ | S4 | — | 0.515 | 4.859 eV |
| ▸ | S5 | — | 0.656 | 5.095 eV |
| ▸ | S6 | — | 0.880 | 5.122 eV |
| ▸ | S7 | — | 0.008 | 5.476 eV |
| ▸ | S8 | — | 0.011 | 5.612 eV |
| ▸ | S9 | — | 0.056 | 5.760 eV |
| ▸ | S10 | — | 0.003 | 5.776 eV |
| ▸ | S11 | — | 0.267 | 6.013 eV |
| ▸ | S12 | — | 0.088 | 6.124 eV |
| ▸ | S13 | — | 0.024 | 6.222 eV |
| ▸ | S14 | — | 0.035 | 6.268 eV |
| ▸ | S15 | — | 0.006 | 6.332 eV |
| ▸ | S16 | — | 0.005 | 6.389 eV |
| ▸ | S17 | — | 0.087 | 6.505 eV |
| ▸ | S18 | — | 0.001 | 6.648 eV |
| ▸ | S19 | — | 0.021 | 6.697 eV |
| ▸ | S20 | — | 0.011 | 6.769 eV |
| ▸ | S21 | — | 0.020 | 6.823 eV |
| ▸ | S22 | — | 0.003 | 6.876 eV |
| ▸ | S23 | — | 0.179 | 6.987 eV |
| ▸ | S24 | — | 0.018 | 7.009 eV |
| ▸ | S25 | — | 0.004 | 7.042 eV |
| ▸ | S26 | — | 0.964 | 7.089 eV |
| ▸ | S27 | — | 0.000 | 7.232 eV |
| ▸ | S28 | — | 0.094 | 7.273 eV |
| ▸ | S29 | — | 0.012 | 7.335 eV |
| ▸ | S30 | — | 0.162 | 7.463 eV |
| ▸ | S31 | — | 0.013 | 7.509 eV |
| ▸ | S32 | — | 0.037 | 7.531 eV |
| ▸ | S33 | — | 0.006 | 7.573 eV |
| ▸ | S34 | — | 0.002 | 7.591 eV |
| ▸ | S35 | — | 0.022 | 7.655 eV |
| ▸ | S36 | — | 0.016 | 7.667 eV |
| ▸ | S37 | — | 1.145 | 7.710 eV |
| ▸ | S38 | — | 0.034 | 7.740 eV |
| ▸ | S39 | — | 0.064 | 7.757 eV |
| ▸ | S40 | — | 0.004 | 7.785 eV |
| ▸ | S41 | — | 0.058 | 7.810 eV |
| ▸ | S42 | — | 0.018 | 7.890 eV |
| ▸ | S43 | — | 0.020 | 7.908 eV |
| ▸ | S44 | — | 0.036 | 7.948 eV |
| ▸ | S45 | — | 0.231 | 7.960 eV |
| ▸ | S46 | — | 0.044 | 7.987 eV |
| ▸ | S47 | — | 0.035 | 8.018 eV |
| ▸ | S48 | — | 0.044 | 8.062 eV |
| ▸ | S49 | — | 0.052 | 8.082 eV |
| ▸ | S50 | — | 0.002 | 8.115 eV |
| ▸ | S51 | — | 0.012 | 8.131 eV |
| ▸ | S52 | — | 0.036 | 8.163 eV |
| ▸ | S53 | — | 0.028 | 8.191 eV |
| ▸ | S54 | — | 0.020 | 8.211 eV |
| ▸ | S55 | — | 0.008 | 8.226 eV |
| ▸ | S56 | — | 0.008 | 8.252 eV |
| ▸ | S57 | — | 0.011 | 8.318 eV |
| ▸ | S58 | — | 0.068 | 8.344 eV |
| ▸ | S59 | — | 0.144 | 8.390 eV |
| ▸ | S60 | — | 0.004 | 8.480 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22969.13
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:34:14
Added 2026-09-10 20:45:22
Legacy ID None
System
Full Name 8A,9a-Dihydrobenzo[10,11]chryseno[3,4-b]oxirene
Short Name CID37456
PubChem CID 37456
Formula C20H12O
Mass 268.3 u
Point Group C1
Orientation xy
Aliases
4-oxahexacyclo[11.6.2.0^{2,8}.0^{3,5}.0^{10,20}.0^{17,21}]henicosa-1(20),2(8),6,9,11,13(21),14,16,18-nonaene
8a,9a-dihydrobenzo[1,12]tetrapheno[10,11-b]oxirene
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 |
|---|---|---|---|---|---|---|---|
| 1522 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix