TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.570 | 3.138 eV |
| ▸ | S2 | Bu | 0.001 | 3.565 eV |
| ▸ | S3 | Ag | 0.000 | 3.857 eV |
| ▸ | S4 | Ag | 0.000 | 4.091 eV |
| ▸ | S5 | Bu | 0.001 | 4.189 eV |
| ▸ | S6 | Ag | 0.000 | 4.335 eV |
| ▸ | S7 | Ag | 0.000 | 4.564 eV |
| ▸ | S8 | Bu | 0.103 | 4.582 eV |
| ▸ | S9 | Bu | 1.458 | 4.699 eV |
| ▸ | S10 | Ag | 0.000 | 4.731 eV |
| ▸ | S11 | Ag | 0.000 | 4.914 eV |
| ▸ | S12 | Bu | 0.387 | 5.014 eV |
| ▸ | S13 | Ag | 0.000 | 5.109 eV |
| ▸ | S14 | Bu | 0.158 | 5.115 eV |
| ▸ | S15 | Bu | 0.287 | 5.204 eV |
| ▸ | S16 | Bu | 0.102 | 5.379 eV |
| ▸ | S17 | Ag | 0.000 | 5.393 eV |
| ▸ | S18 | Bu | 0.102 | 5.419 eV |
| ▸ | S19 | Ag | 0.000 | 5.554 eV |
| ▸ | S20 | Bu | 0.002 | 5.676 eV |
| ▸ | S21 | Ag | 0.000 | 5.683 eV |
| ▸ | S22 | Ag | 0.000 | 5.714 eV |
| ▸ | S23 | Bu | 0.050 | 5.852 eV |
| ▸ | S24 | Ag | 0.000 | 5.906 eV |
| ▸ | S25 | Bu | 0.901 | 5.952 eV |
| ▸ | S26 | Ag | 0.000 | 5.956 eV |
| ▸ | S27 | Ag | 0.000 | 6.018 eV |
| ▸ | S28 | Bu | 0.198 | 6.046 eV |
| ▸ | S29 | Bu | 0.322 | 6.115 eV |
| ▸ | S30 | Bg | 0.000 | 6.154 eV |
| ▸ | S31 | Ag | 0.000 | 6.197 eV |
| ▸ | S32 | Bu | 0.275 | 6.235 eV |
| ▸ | S33 | Bu | 0.335 | 6.253 eV |
| ▸ | S34 | Bg | 0.000 | 6.294 eV |
| ▸ | S35 | Ag | 0.000 | 6.339 eV |
| ▸ | S36 | Bu | 0.205 | 6.381 eV |
| ▸ | S37 | Ag | 0.000 | 6.432 eV |
| ▸ | S38 | Ag | 0.000 | 6.464 eV |
| ▸ | S39 | Bu | 0.028 | 6.472 eV |
| ▸ | S40 | Au | 0.001 | 6.546 eV |
| ▸ | S41 | Ag | 0.000 | 6.625 eV |
| ▸ | S42 | Bg | 0.000 | 6.632 eV |
| ▸ | S43 | Ag | 0.000 | 6.640 eV |
| ▸ | S44 | Bu | 0.326 | 6.676 eV |
| ▸ | S45 | Bg | 0.000 | 6.710 eV |
| ▸ | S46 | Ag | 0.000 | 6.744 eV |
| ▸ | S47 | Au | 0.000 | 6.744 eV |
| ▸ | S48 | Bu | 1.394 | 6.795 eV |
| ▸ | S49 | Ag | 0.000 | 6.820 eV |
| ▸ | S50 | Bu | 2.316 | 6.871 eV |
| ▸ | S51 | Au | 0.001 | 6.890 eV |
| ▸ | S52 | Ag | 0.000 | 6.900 eV |
| ▸ | S53 | Au | 0.003 | 6.936 eV |
| ▸ | S54 | Au | 0.001 | 7.010 eV |
| ▸ | S55 | Bu | 0.041 | 7.042 eV |
| ▸ | S56 | Bu | 0.082 | 7.074 eV |
| ▸ | S57 | Ag | 0.000 | 7.108 eV |
| ▸ | S58 | Bu | 0.024 | 7.168 eV |
| ▸ | S59 | Ag | 0.000 | 7.196 eV |
| ▸ | S60 | Bu | 0.065 | 7.202 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35506.43
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 09:25:16
Added 2026-09-14 07:54:34
Legacy ID None
System
Full Name Decacyclo[16.16.0.0^{2,11}.0^{3,8}.0^{4,33}.0^{12,17}.0^{16,21}.0^{19,28}.0^{20,25}.0^{29,34}]tetratriaconta-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20(25),21,23,26,29,31,33-heptadecaene
Short Name CID21083033
PubChem CID 21083033
Formula C34H16
Mass 424.5 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 1901 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix