TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.505 | 2.199 eV |
| ▸ | S2 | — | 0.428 | 2.387 eV |
| ▸ | S3 | — | 0.012 | 3.217 eV |
| ▸ | S4 | — | 0.011 | 3.472 eV |
| ▸ | S5 | — | 0.069 | 3.553 eV |
| ▸ | S6 | — | 0.041 | 3.772 eV |
| ▸ | S7 | — | 0.104 | 3.926 eV |
| ▸ | S8 | — | 0.342 | 3.990 eV |
| ▸ | S9 | — | 0.002 | 4.096 eV |
| ▸ | S10 | — | 0.267 | 4.104 eV |
| ▸ | S11 | — | 0.203 | 4.223 eV |
| ▸ | S12 | — | 0.086 | 4.261 eV |
| ▸ | S13 | — | 0.320 | 4.273 eV |
| ▸ | S14 | — | 0.088 | 4.350 eV |
| ▸ | S15 | — | 0.094 | 4.400 eV |
| ▸ | S16 | — | 0.141 | 4.475 eV |
| ▸ | S17 | — | 0.082 | 4.570 eV |
| ▸ | S18 | — | 0.265 | 4.629 eV |
| ▸ | S19 | — | 0.133 | 4.656 eV |
| ▸ | S20 | — | 0.159 | 4.702 eV |
| ▸ | S21 | — | 0.070 | 4.725 eV |
| ▸ | S22 | — | 0.032 | 4.770 eV |
| ▸ | S23 | — | 0.062 | 4.828 eV |
| ▸ | S24 | — | 0.032 | 4.896 eV |
| ▸ | S25 | — | 0.133 | 4.972 eV |
| ▸ | S26 | — | 0.202 | 5.085 eV |
| ▸ | S27 | — | 0.252 | 5.142 eV |
| ▸ | S28 | — | 0.009 | 5.180 eV |
| ▸ | S29 | — | 0.502 | 5.221 eV |
| ▸ | S30 | — | 0.215 | 5.322 eV |
| ▸ | S31 | — | 0.091 | 5.379 eV |
| ▸ | S32 | — | 0.007 | 5.485 eV |
| ▸ | S33 | — | 0.306 | 5.504 eV |
| ▸ | S34 | — | 0.092 | 5.518 eV |
| ▸ | S35 | — | 0.108 | 5.553 eV |
| ▸ | S36 | — | 0.046 | 5.628 eV |
| ▸ | S37 | — | 0.059 | 5.660 eV |
| ▸ | S38 | — | 0.009 | 5.697 eV |
| ▸ | S39 | — | 0.007 | 5.781 eV |
| ▸ | S40 | — | 0.081 | 5.796 eV |
| ▸ | S41 | — | 0.029 | 5.880 eV |
| ▸ | S42 | — | 0.101 | 5.899 eV |
| ▸ | S43 | — | 0.040 | 5.941 eV |
| ▸ | S44 | — | 0.015 | 5.988 eV |
| ▸ | S45 | — | 0.098 | 6.054 eV |
| ▸ | S46 | — | 0.227 | 6.111 eV |
| ▸ | S47 | — | 0.118 | 6.162 eV |
| ▸ | S48 | — | 0.053 | 6.167 eV |
| ▸ | S49 | — | 0.016 | 6.202 eV |
| ▸ | S50 | — | 0.003 | 6.223 eV |
| ▸ | S51 | — | 0.025 | 6.257 eV |
| ▸ | S52 | — | 0.099 | 6.313 eV |
| ▸ | S53 | — | 0.378 | 6.326 eV |
| ▸ | S54 | — | 0.104 | 6.401 eV |
| ▸ | S55 | — | 0.209 | 6.411 eV |
| ▸ | S56 | — | 0.121 | 6.453 eV |
| ▸ | S57 | — | 0.101 | 6.471 eV |
| ▸ | S58 | — | 0.002 | 6.490 eV |
| ▸ | S59 | — | 0.014 | 6.504 eV |
| ▸ | S60 | — | 0.085 | 6.542 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -46581.34
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 21:52:50
Added 2026-09-15 07:38:55
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^{31,36}]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 CID101513339
PubChem CID 101513339
Formula C36H20N6
Mass 536.6 u
Point Group C1
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2116 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix