TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.012 | 3.420 eV |
| ▸ | S2 | A | 0.410 | 3.441 eV |
| ▸ | S3 | A | 0.000 | 3.875 eV |
| ▸ | S4 | B | 0.015 | 4.209 eV |
| ▸ | S5 | A | 0.002 | 4.300 eV |
| ▸ | S6 | B | 1.076 | 4.321 eV |
| ▸ | S7 | B | 0.061 | 4.389 eV |
| ▸ | S8 | A | 2.267 | 4.542 eV |
| ▸ | S9 | B | 0.073 | 4.587 eV |
| ▸ | S10 | A | 0.040 | 4.694 eV |
| ▸ | S11 | A | 0.124 | 4.781 eV |
| ▸ | S12 | A | 0.007 | 4.878 eV |
| ▸ | S13 | B | 0.010 | 4.903 eV |
| ▸ | S14 | B | 0.056 | 4.949 eV |
| ▸ | S15 | A | 0.001 | 5.068 eV |
| ▸ | S16 | A | 0.007 | 5.076 eV |
| ▸ | S17 | B | 0.084 | 5.107 eV |
| ▸ | S18 | B | 0.007 | 5.267 eV |
| ▸ | S19 | B | 0.102 | 5.316 eV |
| ▸ | S20 | B | 0.015 | 5.373 eV |
| ▸ | S21 | B | 0.002 | 5.398 eV |
| ▸ | S22 | A | 0.015 | 5.477 eV |
| ▸ | S23 | B | 0.086 | 5.499 eV |
| ▸ | S24 | B | 0.032 | 5.653 eV |
| ▸ | S25 | A | 0.002 | 5.658 eV |
| ▸ | S26 | A | 0.226 | 5.658 eV |
| ▸ | S27 | A | 0.099 | 5.674 eV |
| ▸ | S28 | B | 0.434 | 5.697 eV |
| ▸ | S29 | A | 0.001 | 5.744 eV |
| ▸ | S30 | B | 0.060 | 5.748 eV |
| ▸ | S31 | B | 0.167 | 5.808 eV |
| ▸ | S32 | A | 0.000 | 5.819 eV |
| ▸ | S33 | B | 0.068 | 5.882 eV |
| ▸ | S34 | A | 2.023 | 5.925 eV |
| ▸ | S35 | B | 0.005 | 5.940 eV |
| ▸ | S36 | A | 0.011 | 6.065 eV |
| ▸ | S37 | A | 0.081 | 6.091 eV |
| ▸ | S38 | B | 0.003 | 6.133 eV |
| ▸ | S39 | B | 0.084 | 6.184 eV |
| ▸ | S40 | A | 0.001 | 6.212 eV |
| ▸ | S41 | B | 0.007 | 6.282 eV |
| ▸ | S42 | A | 0.014 | 6.286 eV |
| ▸ | S43 | A | 0.005 | 6.320 eV |
| ▸ | S44 | A | 0.206 | 6.373 eV |
| ▸ | S45 | A | 0.029 | 6.394 eV |
| ▸ | S46 | A | 0.008 | 6.435 eV |
| ▸ | S47 | B | 0.008 | 6.441 eV |
| ▸ | S48 | A | 0.000 | 6.555 eV |
| ▸ | S49 | B | 0.001 | 6.556 eV |
| ▸ | S50 | B | 0.057 | 6.572 eV |
| ▸ | S51 | B | 0.010 | 6.598 eV |
| ▸ | S52 | A | 0.192 | 6.656 eV |
| ▸ | S53 | B | 0.240 | 6.676 eV |
| ▸ | S54 | B | 0.061 | 6.691 eV |
| ▸ | S55 | A | 0.000 | 6.726 eV |
| ▸ | S56 | B | 0.000 | 6.730 eV |
| ▸ | S57 | A | 0.005 | 6.746 eV |
| ▸ | S58 | B | 0.246 | 6.768 eV |
| ▸ | S59 | A | 0.086 | 6.783 eV |
| ▸ | S60 | A | 0.005 | 6.788 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -43931.41
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 22:31:50
Added 2026-09-15 07:42:35
Legacy ID None
System
Full Name 4,12-Dimethylundecacyclo[30.6.2.0^{2,7}.0^{8,37}.0^{9,14}.0^{15,36}.0^{18,35}.0^{19,24}.0^{25,34}.0^{26,31}.0^{33,38}]tetraconta-1(38),2(7),3,5,8(37),9(14),10,12,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene
Short Name CID102131289
PubChem CID 102131289
Formula C42H24
Mass 528.7 u
Point Group C2
Orientation zx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2120 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix