TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.003 | 3.367 eV |
| ▸ | S2 | B3u | 0.004 | 3.563 eV |
| ▸ | S3 | B1g | 0.000 | 3.894 eV |
| ▸ | S4 | Ag | 0.000 | 3.965 eV |
| ▸ | S5 | B3u | 1.761 | 4.244 eV |
| ▸ | S6 | B2u | 1.500 | 4.293 eV |
| ▸ | S7 | Ag | 0.000 | 4.383 eV |
| ▸ | S8 | B1g | 0.000 | 4.403 eV |
| ▸ | S9 | B2u | 0.028 | 4.469 eV |
| ▸ | S10 | B3u | 0.164 | 4.494 eV |
| ▸ | S11 | B2u | 0.054 | 4.611 eV |
| ▸ | S12 | B3u | 0.060 | 4.618 eV |
| ▸ | S13 | B3u | 0.000 | 4.714 eV |
| ▸ | S14 | B1g | 0.000 | 4.770 eV |
| ▸ | S15 | B2u | 0.012 | 4.849 eV |
| ▸ | S16 | B1g | 0.000 | 4.898 eV |
| ▸ | S17 | Ag | 0.000 | 5.159 eV |
| ▸ | S18 | B3u | 0.007 | 5.165 eV |
| ▸ | S19 | B1g | 0.000 | 5.165 eV |
| ▸ | S20 | B3u | 0.006 | 5.203 eV |
| ▸ | S21 | Ag | 0.000 | 5.208 eV |
| ▸ | S22 | B2u | 0.054 | 5.220 eV |
| ▸ | S23 | B1g | 0.000 | 5.224 eV |
| ▸ | S24 | Ag | 0.000 | 5.309 eV |
| ▸ | S25 | B2u | 0.001 | 5.401 eV |
| ▸ | S26 | B3u | 0.020 | 5.506 eV |
| ▸ | S27 | B2u | 0.067 | 5.560 eV |
| ▸ | S28 | B1g | 0.000 | 5.572 eV |
| ▸ | S29 | B1g | 0.000 | 5.576 eV |
| ▸ | S30 | Ag | 0.000 | 5.592 eV |
| ▸ | S31 | B2u | 0.109 | 5.662 eV |
| ▸ | S32 | B3u | 0.093 | 5.662 eV |
| ▸ | S33 | B1g | 0.000 | 5.686 eV |
| ▸ | S34 | B1g | 0.000 | 5.693 eV |
| ▸ | S35 | B3u | 0.114 | 5.713 eV |
| ▸ | S36 | Ag | 0.000 | 5.738 eV |
| ▸ | S37 | B2g | 0.000 | 5.769 eV |
| ▸ | S38 | B1u | 0.000 | 5.770 eV |
| ▸ | S39 | B2u | 0.005 | 5.779 eV |
| ▸ | S40 | Ag | 0.000 | 5.909 eV |
| ▸ | S41 | B1g | 0.000 | 5.910 eV |
| ▸ | S42 | B3g | 0.000 | 6.038 eV |
| ▸ | S43 | Au | 0.000 | 6.039 eV |
| ▸ | S44 | Ag | 0.000 | 6.041 eV |
| ▸ | S45 | B1g | 0.000 | 6.123 eV |
| ▸ | S46 | B3u | 3.202 | 6.195 eV |
| ▸ | S47 | Ag | 0.000 | 6.225 eV |
| ▸ | S48 | B2u | 1.702 | 6.262 eV |
| ▸ | S49 | B3u | 0.243 | 6.328 eV |
| ▸ | S50 | B1g | 0.000 | 6.347 eV |
| ▸ | S51 | Ag | 0.000 | 6.365 eV |
| ▸ | S52 | B2u | 0.011 | 6.416 eV |
| ▸ | S53 | Ag | 0.000 | 6.426 eV |
| ▸ | S54 | B1g | 0.000 | 6.440 eV |
| ▸ | S55 | B1g | 0.000 | 6.495 eV |
| ▸ | S56 | B1u | 0.002 | 6.498 eV |
| ▸ | S57 | B3u | 0.674 | 6.508 eV |
| ▸ | S58 | B2g | 0.000 | 6.510 eV |
| ▸ | S59 | B2u | 0.690 | 6.532 eV |
| ▸ | S60 | Ag | 0.000 | 6.545 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -183901.93
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 12:30:12
Added 2026-09-15 10:41:08
Legacy ID None
System
Full Name 6,25-Dibromotridecacyclo[28.12.0.0^{2,15}.0^{3,8}.0^{4,41}.0^{9,14}.0^{13,18}.0^{16,29}.0^{17,22}.0^{23,28}.0^{27,32}.0^{31,36}.0^{37,42}]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene
Short Name CID60195320
PubChem CID 60195320
Formula C42H16Br2
Mass 680.4 u
Point Group D2h
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2311 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix