TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.005 | 3.263 eV |
| ▸ | S2 | — | 0.002 | 3.310 eV |
| ▸ | S3 | — | 0.793 | 3.518 eV |
| ▸ | S4 | — | 0.837 | 3.523 eV |
| ▸ | S5 | — | 0.497 | 3.775 eV |
| ▸ | S6 | — | 0.432 | 3.787 eV |
| ▸ | S7 | — | 0.032 | 3.873 eV |
| ▸ | S8 | — | 0.021 | 3.879 eV |
| ▸ | S9 | — | 0.029 | 3.881 eV |
| ▸ | S10 | — | 0.092 | 4.311 eV |
| ▸ | S11 | — | 0.007 | 4.325 eV |
| ▸ | S12 | — | 0.089 | 4.329 eV |
| ▸ | S13 | — | 0.769 | 4.519 eV |
| ▸ | S14 | — | 0.753 | 4.527 eV |
| ▸ | S15 | — | 0.004 | 4.603 eV |
| ▸ | S16 | — | 0.586 | 4.694 eV |
| ▸ | S17 | — | 0.623 | 4.698 eV |
| ▸ | S18 | — | 0.004 | 4.736 eV |
| ▸ | S19 | — | 0.202 | 4.797 eV |
| ▸ | S20 | — | 0.272 | 4.806 eV |
| ▸ | S21 | — | 0.001 | 4.839 eV |
| ▸ | S22 | — | 0.118 | 4.896 eV |
| ▸ | S23 | — | 0.200 | 4.900 eV |
| ▸ | S24 | — | 0.080 | 4.909 eV |
| ▸ | S25 | — | 0.193 | 4.988 eV |
| ▸ | S26 | — | 0.318 | 4.999 eV |
| ▸ | S27 | — | 0.293 | 5.007 eV |
| ▸ | S28 | — | 0.111 | 5.035 eV |
| ▸ | S29 | — | 0.083 | 5.038 eV |
| ▸ | S30 | — | 0.000 | 5.134 eV |
| ▸ | S31 | — | 0.001 | 5.209 eV |
| ▸ | S32 | — | 0.015 | 5.225 eV |
| ▸ | S33 | — | 0.012 | 5.239 eV |
| ▸ | S34 | — | 0.074 | 5.316 eV |
| ▸ | S35 | — | 0.081 | 5.321 eV |
| ▸ | S36 | — | 0.002 | 5.353 eV |
| ▸ | S37 | — | 0.238 | 5.383 eV |
| ▸ | S38 | — | 0.338 | 5.384 eV |
| ▸ | S39 | — | 0.202 | 5.389 eV |
| ▸ | S40 | — | 0.001 | 5.458 eV |
| ▸ | S41 | — | 0.015 | 5.485 eV |
| ▸ | S42 | — | 0.022 | 5.491 eV |
| ▸ | S43 | — | 0.038 | 5.498 eV |
| ▸ | S44 | — | 0.098 | 5.594 eV |
| ▸ | S45 | — | 0.101 | 5.599 eV |
| ▸ | S46 | — | 0.001 | 5.679 eV |
| ▸ | S47 | — | 0.097 | 5.718 eV |
| ▸ | S48 | — | 0.107 | 5.722 eV |
| ▸ | S49 | — | 0.001 | 5.767 eV |
| ▸ | S50 | — | 0.049 | 5.783 eV |
| ▸ | S51 | — | 0.026 | 5.783 eV |
| ▸ | S52 | — | 0.029 | 5.819 eV |
| ▸ | S53 | — | 0.435 | 5.832 eV |
| ▸ | S54 | — | 0.477 | 5.841 eV |
| ▸ | S55 | — | 0.005 | 5.878 eV |
| ▸ | S56 | — | 0.003 | 5.887 eV |
| ▸ | S57 | — | 0.003 | 5.934 eV |
| ▸ | S58 | — | 0.160 | 5.961 eV |
| ▸ | S59 | — | 0.127 | 5.966 eV |
| ▸ | S60 | — | 0.002 | 6.009 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -62690.34
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 19:55:05
Added 2026-09-15 07:56:46
Legacy ID None
System
Full Name Hexadecacyclo[40.15.1.1^{4,16}.1^{23,35}.0^{2,41}.0^{3,21}.0^{6,15}.0^{9,14}.0^{22,40}.0^{25,34}.0^{28,33}.0^{44,53}.0^{47,52}.0^{54,58}.0^{20,60}.0^{39,59}]hexaconta-1(57),2,4(60),5,7,9,11,13,15,17,19,21,23(59),24,26,28,30,32,34,36,38,40,42(58),43,45,47,49,51,53,55-triacontaene
Short Name CID11445613
PubChem CID 11445613
Formula C60H30
Mass 750.9 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 |
|---|---|---|---|---|---|---|---|
| 2136 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix