TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.648 | 3.203 eV |
| ▸ | S2 | A' | 0.007 | 3.483 eV |
| ▸ | S3 | A' | 0.013 | 3.917 eV |
| ▸ | S4 | A' | 0.026 | 4.084 eV |
| ▸ | S5 | A' | 0.101 | 4.300 eV |
| ▸ | S6 | A' | 0.454 | 4.424 eV |
| ▸ | S7 | A' | 0.084 | 4.585 eV |
| ▸ | S8 | A' | 0.074 | 4.708 eV |
| ▸ | S9 | A' | 0.034 | 4.719 eV |
| ▸ | S10 | A' | 0.283 | 4.806 eV |
| ▸ | S11 | A' | 1.044 | 5.022 eV |
| ▸ | S12 | A' | 0.206 | 5.115 eV |
| ▸ | S13 | A' | 0.005 | 5.174 eV |
| ▸ | S14 | A' | 0.051 | 5.215 eV |
| ▸ | S15 | A' | 0.019 | 5.394 eV |
| ▸ | S16 | A' | 0.128 | 5.478 eV |
| ▸ | S17 | A' | 0.019 | 5.574 eV |
| ▸ | S18 | A' | 0.278 | 5.634 eV |
| ▸ | S19 | A' | 0.618 | 5.705 eV |
| ▸ | S20 | A' | 0.001 | 5.753 eV |
| ▸ | S21 | A' | 0.048 | 5.824 eV |
| ▸ | S22 | A' | 0.002 | 5.892 eV |
| ▸ | S23 | A' | 0.131 | 5.927 eV |
| ▸ | S24 | A' | 0.026 | 6.060 eV |
| ▸ | S25 | A' | 0.185 | 6.120 eV |
| ▸ | S26 | A" | 0.000 | 6.158 eV |
| ▸ | S27 | A' | 0.169 | 6.160 eV |
| ▸ | S28 | A' | 0.108 | 6.174 eV |
| ▸ | S29 | A' | 0.441 | 6.211 eV |
| ▸ | S30 | A' | 0.046 | 6.262 eV |
| ▸ | S31 | A" | 0.000 | 6.321 eV |
| ▸ | S32 | A' | 0.033 | 6.323 eV |
| ▸ | S33 | A" | 0.000 | 6.380 eV |
| ▸ | S34 | A' | 0.087 | 6.436 eV |
| ▸ | S35 | A' | 1.220 | 6.488 eV |
| ▸ | S36 | A' | 0.208 | 6.532 eV |
| ▸ | S37 | A" | 0.000 | 6.572 eV |
| ▸ | S38 | A' | 0.563 | 6.580 eV |
| ▸ | S39 | A' | 0.094 | 6.627 eV |
| ▸ | S40 | A' | 0.442 | 6.680 eV |
| ▸ | S41 | A' | 0.014 | 6.703 eV |
| ▸ | S42 | A' | 0.045 | 6.744 eV |
| ▸ | S43 | A" | 0.000 | 6.760 eV |
| ▸ | S44 | A" | 0.000 | 6.846 eV |
| ▸ | S45 | A' | 0.055 | 6.917 eV |
| ▸ | S46 | A" | 0.001 | 6.934 eV |
| ▸ | S47 | A" | 0.000 | 6.986 eV |
| ▸ | S48 | A' | 0.008 | 7.019 eV |
| ▸ | S49 | A' | 0.051 | 7.028 eV |
| ▸ | S50 | A' | 0.201 | 7.061 eV |
| ▸ | S51 | A' | 0.022 | 7.075 eV |
| ▸ | S52 | A" | 0.000 | 7.082 eV |
| ▸ | S53 | A" | 0.000 | 7.085 eV |
| ▸ | S54 | A' | 0.129 | 7.089 eV |
| ▸ | S55 | A" | 0.000 | 7.172 eV |
| ▸ | S56 | A' | 0.553 | 7.201 eV |
| ▸ | S57 | A' | 0.126 | 7.214 eV |
| ▸ | S58 | A' | 0.121 | 7.257 eV |
| ▸ | S59 | A" | 0.001 | 7.275 eV |
| ▸ | S60 | A" | 0.001 | 7.294 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33432.31
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 07:31:30
Added 2026-09-14 07:54:03
Legacy ID None
System
Full Name Nonacyclo[22.6.2.0^{2,19}.0^{3,12}.0^{4,9}.0^{5,30}.0^{13,18}.0^{21,31}.0^{28,32}]dotriaconta-1(31),2(19),3(12),4(9),5,7,10,13,15,17,20,22,24(32),25,27,29-hexadecaene
Short Name CID21083014
PubChem CID 21083014
Formula C32H16
Mass 400.5 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1900 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix