TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3u | 1.412 | 1.972 eV |
| ▸ | S2 | B1g | 0.000 | 2.136 eV |
| ▸ | S3 | B1g | 0.000 | 2.142 eV |
| ▸ | S4 | B2u | 0.005 | 2.790 eV |
| ▸ | S5 | B3u | 0.484 | 3.117 eV |
| ▸ | S6 | B3u | 0.274 | 3.248 eV |
| ▸ | S7 | Ag | 0.000 | 3.463 eV |
| ▸ | S8 | B2u | 0.329 | 3.501 eV |
| ▸ | S9 | B2u | 0.027 | 3.724 eV |
| ▸ | S10 | B1g | 0.000 | 3.727 eV |
| ▸ | S11 | Ag | 0.000 | 3.747 eV |
| ▸ | S12 | B3u | 1.544 | 3.786 eV |
| ▸ | S13 | B2u | 0.113 | 3.895 eV |
| ▸ | S14 | Ag | 0.000 | 3.897 eV |
| ▸ | S15 | B1g | 0.000 | 3.913 eV |
| ▸ | S16 | B1g | 0.000 | 4.033 eV |
| ▸ | S17 | Ag | 0.000 | 4.090 eV |
| ▸ | S18 | B1g | 0.000 | 4.237 eV |
| ▸ | S19 | B2u | 0.000 | 4.287 eV |
| ▸ | S20 | B1g | 0.000 | 4.445 eV |
| ▸ | S21 | Ag | 0.000 | 4.448 eV |
| ▸ | S22 | Ag | 0.000 | 4.510 eV |
| ▸ | S23 | B3u | 0.034 | 4.612 eV |
| ▸ | S24 | B1g | 0.000 | 4.642 eV |
| ▸ | S25 | B3u | 0.000 | 4.720 eV |
| ▸ | S26 | B2u | 0.147 | 4.722 eV |
| ▸ | S27 | B3u | 0.002 | 4.905 eV |
| ▸ | S28 | B2u | 0.143 | 4.969 eV |
| ▸ | S29 | Ag | 0.000 | 4.992 eV |
| ▸ | S30 | B3u | 0.019 | 5.062 eV |
| ▸ | S31 | B2u | 0.234 | 5.063 eV |
| ▸ | S32 | B1g | 0.000 | 5.115 eV |
| ▸ | S33 | B1g | 0.000 | 5.144 eV |
| ▸ | S34 | B3u | 0.494 | 5.144 eV |
| ▸ | S35 | Ag | 0.000 | 5.239 eV |
| ▸ | S36 | B3u | 3.257 | 5.312 eV |
| ▸ | S37 | B1g | 0.000 | 5.321 eV |
| ▸ | S38 | B1u | 0.000 | 5.346 eV |
| ▸ | S39 | B2u | 0.130 | 5.386 eV |
| ▸ | S40 | B2u | 0.010 | 5.501 eV |
| ▸ | S41 | B3u | 0.021 | 5.546 eV |
| ▸ | S42 | B1g | 0.000 | 5.555 eV |
| ▸ | S43 | Ag | 0.000 | 5.589 eV |
| ▸ | S44 | B1g | 0.000 | 5.603 eV |
| ▸ | S45 | B2u | 0.276 | 5.619 eV |
| ▸ | S46 | B1g | 0.000 | 5.655 eV |
| ▸ | S47 | Au | 0.000 | 5.700 eV |
| ▸ | S48 | Ag | 0.000 | 5.715 eV |
| ▸ | S49 | Ag | 0.000 | 5.757 eV |
| ▸ | S50 | B3u | 0.793 | 5.798 eV |
| ▸ | S51 | B1g | 0.000 | 5.798 eV |
| ▸ | S52 | B2u | 0.133 | 5.831 eV |
| ▸ | S53 | B3g | 0.000 | 5.854 eV |
| ▸ | S54 | B3u | 1.615 | 5.885 eV |
| ▸ | S55 | B2u | 0.000 | 5.894 eV |
| ▸ | S56 | Au | 0.000 | 5.897 eV |
| ▸ | S57 | B1u | 0.000 | 5.948 eV |
| ▸ | S58 | B2g | 0.000 | 5.957 eV |
| ▸ | S59 | B3g | 0.000 | 5.957 eV |
| ▸ | S60 | B3u | 0.382 | 5.983 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -50056.07
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 05:17:26
Added 2026-09-15 08:39:05
Legacy ID None
System
Full Name Hexadecacyclo[28.14.2.1^{5,9}.1^{18,34}.0^{3,26}.0^{11,24}.0^{13,22}.0^{16,21}.0^{19,32}.0^{20,29}.0^{23,28}.0^{27,45}.0^{31,40}.0^{33,38}.0^{42,46}.0^{25,48}]octatetraconta-1,3,5,7,9,11(24),12,14,16,18,20(29),21,23(28),25(48),26,30,32,34(47),35,37,39,41,43,45-tetracosaene
Short Name [4]-rhombene
PubChem CID 86111095
Formula C48H18
Mass 594.7 u
Point Group D2h
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 |
|---|---|---|---|---|---|---|---|
| 2180 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix