TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.012 | 3.428 eV |
| ▸ | S2 | B3u | 0.793 | 3.502 eV |
| ▸ | S3 | B1g | 0.000 | 4.178 eV |
| ▸ | S4 | B2u | 0.077 | 4.476 eV |
| ▸ | S5 | Ag | 0.000 | 4.496 eV |
| ▸ | S6 | B1g | 0.000 | 4.597 eV |
| ▸ | S7 | Ag | 0.000 | 4.858 eV |
| ▸ | S8 | B3u | 0.883 | 4.910 eV |
| ▸ | S9 | B2u | 0.072 | 5.267 eV |
| ▸ | S10 | B3u | 0.678 | 5.406 eV |
| ▸ | S11 | B1g | 0.000 | 5.536 eV |
| ▸ | S12 | Ag | 0.000 | 5.622 eV |
| ▸ | S13 | B2u | 0.428 | 5.796 eV |
| ▸ | S14 | B3u | 0.272 | 5.805 eV |
| ▸ | S15 | B1g | 0.000 | 5.819 eV |
| ▸ | S16 | B3u | 0.351 | 5.923 eV |
| ▸ | S17 | B1g | 0.000 | 5.994 eV |
| ▸ | S18 | B2u | 0.342 | 6.312 eV |
| ▸ | S19 | B1g | 0.000 | 6.364 eV |
| ▸ | S20 | B1u | 0.000 | 6.383 eV |
| ▸ | S21 | Ag | 0.000 | 6.433 eV |
| ▸ | S22 | B3g | 0.000 | 6.499 eV |
| ▸ | S23 | B2g | 0.000 | 6.512 eV |
| ▸ | S24 | B3u | 0.634 | 6.558 eV |
| ▸ | S25 | Ag | 0.000 | 6.580 eV |
| ▸ | S26 | B3u | 0.535 | 6.707 eV |
| ▸ | S27 | Au | 0.000 | 6.715 eV |
| ▸ | S28 | Ag | 0.000 | 6.764 eV |
| ▸ | S29 | B2u | 0.094 | 6.780 eV |
| ▸ | S30 | B1g | 0.000 | 6.804 eV |
| ▸ | S31 | B3u | 0.079 | 6.864 eV |
| ▸ | S32 | B2u | 1.011 | 6.870 eV |
| ▸ | S33 | B2u | 0.004 | 7.030 eV |
| ▸ | S34 | B3g | 0.000 | 7.111 eV |
| ▸ | S35 | B2u | 0.433 | 7.151 eV |
| ▸ | S36 | B1g | 0.000 | 7.167 eV |
| ▸ | S37 | B1u | 0.002 | 7.191 eV |
| ▸ | S38 | B1u | 0.001 | 7.220 eV |
| ▸ | S39 | Au | 0.000 | 7.305 eV |
| ▸ | S40 | Ag | 0.000 | 7.317 eV |
| ▸ | S41 | B2g | 0.000 | 7.381 eV |
| ▸ | S42 | B3u | 0.027 | 7.394 eV |
| ▸ | S43 | B3g | 0.000 | 7.445 eV |
| ▸ | S44 | Ag | 0.000 | 7.474 eV |
| ▸ | S45 | B2u | 0.433 | 7.531 eV |
| ▸ | S46 | Au | 0.000 | 7.590 eV |
| ▸ | S47 | B2u | 0.381 | 7.616 eV |
| ▸ | S48 | B2g | 0.000 | 7.621 eV |
| ▸ | S49 | B3g | 0.000 | 7.641 eV |
| ▸ | S50 | B2g | 0.000 | 7.682 eV |
| ▸ | S51 | B3u | 0.014 | 7.737 eV |
| ▸ | S52 | B1u | 0.009 | 7.738 eV |
| ▸ | S53 | Ag | 0.000 | 7.738 eV |
| ▸ | S54 | Au | 0.000 | 7.753 eV |
| ▸ | S55 | Ag | 0.000 | 7.777 eV |
| ▸ | S56 | B1g | 0.000 | 7.841 eV |
| ▸ | S57 | Ag | 0.000 | 7.924 eV |
| ▸ | S58 | B3g | 0.000 | 7.934 eV |
| ▸ | S59 | B2u | 0.086 | 7.939 eV |
| ▸ | S60 | B1g | 0.000 | 7.961 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32578.95
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:42:05
Added 2026-09-14 08:29:15
Legacy ID None
System
Full Name 3,15-Difluoroheptacyclo[15.7.1.1^{5,9}.0^{2,16}.0^{4,14}.0^{21,25}.0^{13,26}]hexacosa-1(24),2,4(14),5,7,9(26),10,12,15,17,19,21(25),22-tridecaene
Short Name CID59188638
PubChem CID 59188638
Formula C26H12F2
Mass 362.4 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 |
|---|---|---|---|---|---|---|---|
| 1977 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix