TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.455 | 2.180 eV |
| ▸ | S2 | — | 0.472 | 2.392 eV |
| ▸ | S3 | — | 0.046 | 3.215 eV |
| ▸ | S4 | — | 0.017 | 3.471 eV |
| ▸ | S5 | — | 0.075 | 3.546 eV |
| ▸ | S6 | — | 0.022 | 3.762 eV |
| ▸ | S7 | — | 0.130 | 3.925 eV |
| ▸ | S8 | — | 0.384 | 4.030 eV |
| ▸ | S9 | — | 0.085 | 4.068 eV |
| ▸ | S10 | — | 0.007 | 4.115 eV |
| ▸ | S11 | — | 0.270 | 4.231 eV |
| ▸ | S12 | — | 0.220 | 4.241 eV |
| ▸ | S13 | — | 0.239 | 4.300 eV |
| ▸ | S14 | — | 0.121 | 4.352 eV |
| ▸ | S15 | — | 0.024 | 4.450 eV |
| ▸ | S16 | — | 0.098 | 4.498 eV |
| ▸ | S17 | — | 0.149 | 4.513 eV |
| ▸ | S18 | — | 0.006 | 4.553 eV |
| ▸ | S19 | — | 0.152 | 4.640 eV |
| ▸ | S20 | — | 0.325 | 4.668 eV |
| ▸ | S21 | — | 0.066 | 4.699 eV |
| ▸ | S22 | — | 0.093 | 4.764 eV |
| ▸ | S23 | — | 0.124 | 4.807 eV |
| ▸ | S24 | — | 0.040 | 4.935 eV |
| ▸ | S25 | — | 0.095 | 4.982 eV |
| ▸ | S26 | — | 0.271 | 5.067 eV |
| ▸ | S27 | — | 0.436 | 5.146 eV |
| ▸ | S28 | — | 0.188 | 5.228 eV |
| ▸ | S29 | — | 0.062 | 5.267 eV |
| ▸ | S30 | — | 0.086 | 5.315 eV |
| ▸ | S31 | — | 0.206 | 5.383 eV |
| ▸ | S32 | — | 0.002 | 5.478 eV |
| ▸ | S33 | — | 0.098 | 5.504 eV |
| ▸ | S34 | — | 0.234 | 5.553 eV |
| ▸ | S35 | — | 0.081 | 5.576 eV |
| ▸ | S36 | — | 0.026 | 5.620 eV |
| ▸ | S37 | — | 0.029 | 5.646 eV |
| ▸ | S38 | — | 0.047 | 5.669 eV |
| ▸ | S39 | — | 0.026 | 5.728 eV |
| ▸ | S40 | — | 0.034 | 5.805 eV |
| ▸ | S41 | — | 0.048 | 5.818 eV |
| ▸ | S42 | — | 0.002 | 5.879 eV |
| ▸ | S43 | — | 0.162 | 5.911 eV |
| ▸ | S44 | — | 0.059 | 5.937 eV |
| ▸ | S45 | — | 0.253 | 6.049 eV |
| ▸ | S46 | — | 0.083 | 6.105 eV |
| ▸ | S47 | — | 0.110 | 6.162 eV |
| ▸ | S48 | — | 0.009 | 6.177 eV |
| ▸ | S49 | — | 0.020 | 6.198 eV |
| ▸ | S50 | — | 0.027 | 6.253 eV |
| ▸ | S51 | — | 0.106 | 6.296 eV |
| ▸ | S52 | — | 0.022 | 6.299 eV |
| ▸ | S53 | — | 0.133 | 6.312 eV |
| ▸ | S54 | — | 0.538 | 6.375 eV |
| ▸ | S55 | — | 0.082 | 6.400 eV |
| ▸ | S56 | — | 0.039 | 6.453 eV |
| ▸ | S57 | — | 0.248 | 6.470 eV |
| ▸ | S58 | — | 0.032 | 6.492 eV |
| ▸ | S59 | — | 0.206 | 6.526 eV |
| ▸ | S60 | — | 0.057 | 6.556 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -46581.32
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 21:45:19
Added 2026-09-15 10:10:41
Legacy ID None
System
Full Name 2,15,28,40,41,42-Hexazadecacyclo[27.10.1.1^{3,14}.1^{16,27}.0^{4,13}.0^{5,10}.0^{17,26}.0^{18,23}.0^{30,39}.0^{33,38}]dotetraconta-1(40),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30(39),31,33,35,37-icosaene
Short Name CID177559311
PubChem CID 177559311
Formula C36H20N6
Mass 536.6 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 |
|---|---|---|---|---|---|---|---|
| 2277 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix