TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | — | 0.517 | 2.116 eV |
| ▸ | S2 | — | 0.730 | 2.179 eV |
| ▸ | S3 | — | 0.065 | 3.062 eV |
| ▸ | S4 | — | 0.104 | 3.207 eV |
| ▸ | S5 | — | 0.042 | 3.394 eV |
| ▸ | S6 | — | 0.159 | 3.836 eV |
| ▸ | S7 | — | 0.154 | 3.970 eV |
| ▸ | S8 | — | 0.128 | 4.027 eV |
| ▸ | S9 | — | 0.060 | 4.126 eV |
| ▸ | S10 | — | 0.021 | 4.166 eV |
| ▸ | S11 | — | 0.026 | 4.287 eV |
| ▸ | S12 | — | 0.066 | 4.329 eV |
| ▸ | S13 | — | 0.286 | 4.404 eV |
| ▸ | S14 | — | 0.265 | 4.461 eV |
| ▸ | S15 | — | 0.112 | 4.576 eV |
| ▸ | S16 | — | 0.529 | 4.644 eV |
| ▸ | S17 | — | 0.115 | 4.653 eV |
| ▸ | S18 | — | 0.180 | 4.695 eV |
| ▸ | S19 | — | 0.659 | 4.736 eV |
| ▸ | S20 | — | 0.943 | 4.786 eV |
| ▸ | S21 | — | 0.167 | 4.811 eV |
| ▸ | S22 | — | 0.037 | 4.842 eV |
| ▸ | S23 | — | 0.123 | 4.931 eV |
| ▸ | S24 | — | 0.062 | 4.993 eV |
| ▸ | S25 | — | 0.100 | 5.025 eV |
| ▸ | S26 | — | 0.190 | 5.069 eV |
| ▸ | S27 | — | 0.011 | 5.076 eV |
| ▸ | S28 | — | 0.085 | 5.113 eV |
| ▸ | S29 | — | 0.425 | 5.176 eV |
| ▸ | S30 | — | 0.009 | 5.271 eV |
| ▸ | S31 | — | 0.366 | 5.278 eV |
| ▸ | S32 | — | 0.377 | 5.366 eV |
| ▸ | S33 | — | 0.022 | 5.370 eV |
| ▸ | S34 | — | 0.209 | 5.428 eV |
| ▸ | S35 | — | 0.236 | 5.495 eV |
| ▸ | S36 | — | 0.063 | 5.572 eV |
| ▸ | S37 | — | 0.126 | 5.621 eV |
| ▸ | S38 | — | 0.269 | 5.678 eV |
| ▸ | S39 | — | 0.028 | 5.703 eV |
| ▸ | S40 | — | 0.163 | 5.748 eV |
| ▸ | S41 | — | 0.084 | 5.815 eV |
| ▸ | S42 | — | 0.042 | 5.840 eV |
| ▸ | S43 | — | 0.124 | 5.881 eV |
| ▸ | S44 | — | 0.095 | 5.898 eV |
| ▸ | S45 | — | 0.014 | 5.924 eV |
| ▸ | S46 | — | 0.035 | 6.010 eV |
| ▸ | S47 | — | 0.044 | 6.054 eV |
| ▸ | S48 | — | 0.058 | 6.101 eV |
| ▸ | S49 | — | 0.081 | 6.122 eV |
| ▸ | S50 | — | 0.112 | 6.131 eV |
| ▸ | S51 | — | 0.049 | 6.160 eV |
| ▸ | S52 | — | 0.013 | 6.170 eV |
| ▸ | S53 | — | 0.004 | 6.266 eV |
| ▸ | S54 | — | 0.105 | 6.281 eV |
| ▸ | S55 | — | 0.031 | 6.300 eV |
| ▸ | S56 | — | 0.011 | 6.323 eV |
| ▸ | S57 | — | 0.073 | 6.334 eV |
| ▸ | S58 | — | 0.020 | 6.352 eV |
| ▸ | S59 | — | 0.100 | 6.379 eV |
| ▸ | S60 | — | 0.007 | 6.408 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -46581.11
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 22:27:22
Added 2026-09-15 07:44:27
Legacy ID None
System
Full Name 2,15,28,40,41,42-Hexazadecacyclo[27.10.1.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(40),30,32,34,36,38-icosaene
Short Name CID102240575
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 |
|---|---|---|---|---|---|---|---|
| 2122 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix