TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A | 0.013 | 3.371 eV |
| ▸ | S2 | B | 0.044 | 3.573 eV |
| ▸ | S3 | A | 0.071 | 3.976 eV |
| ▸ | S4 | B | 0.228 | 4.097 eV |
| ▸ | S5 | A | 1.747 | 4.161 eV |
| ▸ | S6 | B | 0.184 | 4.392 eV |
| ▸ | S7 | A | 0.018 | 4.440 eV |
| ▸ | S8 | B | 0.015 | 4.527 eV |
| ▸ | S9 | B | 0.024 | 4.618 eV |
| ▸ | S10 | B | 0.339 | 4.707 eV |
| ▸ | S11 | A | 0.000 | 4.808 eV |
| ▸ | S12 | B | 0.082 | 4.901 eV |
| ▸ | S13 | A | 0.001 | 4.921 eV |
| ▸ | S14 | A | 0.512 | 5.007 eV |
| ▸ | S15 | B | 0.026 | 5.038 eV |
| ▸ | S16 | A | 0.005 | 5.068 eV |
| ▸ | S17 | B | 0.052 | 5.142 eV |
| ▸ | S18 | A | 0.004 | 5.190 eV |
| ▸ | S19 | B | 0.026 | 5.212 eV |
| ▸ | S20 | A | 0.016 | 5.333 eV |
| ▸ | S21 | A | 0.005 | 5.439 eV |
| ▸ | S22 | B | 0.058 | 5.458 eV |
| ▸ | S23 | B | 0.020 | 5.510 eV |
| ▸ | S24 | B | 0.020 | 5.593 eV |
| ▸ | S25 | A | 0.028 | 5.684 eV |
| ▸ | S26 | A | 0.065 | 5.700 eV |
| ▸ | S27 | B | 0.018 | 5.719 eV |
| ▸ | S28 | A | 0.032 | 5.840 eV |
| ▸ | S29 | A | 0.003 | 5.867 eV |
| ▸ | S30 | B | 0.210 | 5.872 eV |
| ▸ | S31 | A | 0.179 | 5.933 eV |
| ▸ | S32 | B | 0.636 | 5.963 eV |
| ▸ | S33 | A | 0.340 | 6.013 eV |
| ▸ | S34 | A | 0.052 | 6.057 eV |
| ▸ | S35 | B | 0.034 | 6.140 eV |
| ▸ | S36 | B | 0.070 | 6.197 eV |
| ▸ | S37 | B | 0.021 | 6.253 eV |
| ▸ | S38 | A | 0.002 | 6.287 eV |
| ▸ | S39 | B | 0.061 | 6.296 eV |
| ▸ | S40 | A | 0.001 | 6.359 eV |
| ▸ | S41 | A | 0.320 | 6.419 eV |
| ▸ | S42 | B | 0.021 | 6.449 eV |
| ▸ | S43 | A | 0.000 | 6.456 eV |
| ▸ | S44 | B | 0.007 | 6.500 eV |
| ▸ | S45 | A | 0.053 | 6.553 eV |
| ▸ | S46 | B | 0.090 | 6.593 eV |
| ▸ | S47 | B | 0.148 | 6.633 eV |
| ▸ | S48 | A | 0.005 | 6.636 eV |
| ▸ | S49 | A | 0.320 | 6.668 eV |
| ▸ | S50 | A | 0.209 | 6.709 eV |
| ▸ | S51 | B | 0.112 | 6.716 eV |
| ▸ | S52 | A | 0.143 | 6.731 eV |
| ▸ | S53 | B | 0.114 | 6.741 eV |
| ▸ | S54 | A | 0.175 | 6.775 eV |
| ▸ | S55 | B | 0.014 | 6.790 eV |
| ▸ | S56 | B | 0.018 | 6.807 eV |
| ▸ | S57 | A | 0.505 | 6.851 eV |
| ▸ | S58 | B | 0.012 | 6.865 eV |
| ▸ | S59 | B | 0.025 | 6.883 eV |
| ▸ | S60 | A | 0.083 | 6.922 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39686.39
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 15:24:07
Added 2026-09-14 07:08:36
Legacy ID None
System
Full Name Undecacyclo[22.10.2.2^{3,10}.0^{2,23}.0^{4,9}.0^{5,22}.0^{6,19}.0^{7,16}.0^{8,13}.0^{28,36}.0^{31,35}]octatriaconta-1(34),2,4,6(19),7(16),8(13),9,11,14,17,20,22,24,26,28(36),29,31(35),32,37-nonadecaene
Short Name CID101951788
PubChem CID 101951788
Formula C38H18
Mass 474.6 u
Point Group C2
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 1813 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix