TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.383 | 3.477 eV |
| ▸ | S2 | A1 | 0.006 | 3.700 eV |
| ▸ | S3 | B2 | 0.151 | 4.015 eV |
| ▸ | S4 | A1 | 0.051 | 4.082 eV |
| ▸ | S5 | B2 | 1.976 | 4.305 eV |
| ▸ | S6 | A1 | 0.027 | 4.510 eV |
| ▸ | S7 | B2 | 0.024 | 4.514 eV |
| ▸ | S8 | A1 | 0.032 | 4.833 eV |
| ▸ | S9 | B2 | 0.062 | 5.004 eV |
| ▸ | S10 | A1 | 0.007 | 5.090 eV |
| ▸ | S11 | B2 | 0.076 | 5.183 eV |
| ▸ | S12 | A1 | 0.000 | 5.195 eV |
| ▸ | S13 | B2 | 0.031 | 5.301 eV |
| ▸ | S14 | A1 | 0.041 | 5.411 eV |
| ▸ | S15 | B2 | 0.084 | 5.478 eV |
| ▸ | S16 | A1 | 0.000 | 5.489 eV |
| ▸ | S17 | B2 | 0.333 | 5.766 eV |
| ▸ | S18 | B2 | 0.009 | 5.841 eV |
| ▸ | S19 | A1 | 0.111 | 5.856 eV |
| ▸ | S20 | A1 | 0.195 | 6.016 eV |
| ▸ | S21 | B2 | 0.002 | 6.039 eV |
| ▸ | S22 | A1 | 1.035 | 6.119 eV |
| ▸ | S23 | B2 | 0.585 | 6.287 eV |
| ▸ | S24 | B2 | 0.027 | 6.347 eV |
| ▸ | S25 | A1 | 0.013 | 6.351 eV |
| ▸ | S26 | B2 | 0.467 | 6.372 eV |
| ▸ | S27 | A1 | 0.038 | 6.420 eV |
| ▸ | S28 | B2 | 0.092 | 6.462 eV |
| ▸ | S29 | A1 | 0.005 | 6.517 eV |
| ▸ | S30 | A2 | 0.000 | 6.521 eV |
| ▸ | S31 | A2 | 0.000 | 6.567 eV |
| ▸ | S32 | B2 | 0.083 | 6.570 eV |
| ▸ | S33 | B1 | 0.001 | 6.588 eV |
| ▸ | S34 | A1 | 0.048 | 6.615 eV |
| ▸ | S35 | A1 | 0.200 | 6.695 eV |
| ▸ | S36 | A1 | 0.001 | 6.706 eV |
| ▸ | S37 | B1 | 0.002 | 6.708 eV |
| ▸ | S38 | B2 | 0.124 | 6.709 eV |
| ▸ | S39 | A2 | 0.000 | 6.714 eV |
| ▸ | S40 | A1 | 0.424 | 6.783 eV |
| ▸ | S41 | B2 | 0.115 | 6.818 eV |
| ▸ | S42 | A2 | 0.000 | 6.868 eV |
| ▸ | S43 | B2 | 0.000 | 6.887 eV |
| ▸ | S44 | B1 | 0.000 | 6.938 eV |
| ▸ | S45 | A1 | 0.007 | 6.948 eV |
| ▸ | S46 | A2 | 0.000 | 6.956 eV |
| ▸ | S47 | B2 | 0.007 | 6.975 eV |
| ▸ | S48 | A1 | 0.000 | 6.983 eV |
| ▸ | S49 | B1 | 0.000 | 7.000 eV |
| ▸ | S50 | B2 | 0.204 | 7.035 eV |
| ▸ | S51 | A1 | 0.051 | 7.080 eV |
| ▸ | S52 | A2 | 0.000 | 7.098 eV |
| ▸ | S53 | B2 | 0.008 | 7.134 eV |
| ▸ | S54 | B1 | 0.001 | 7.255 eV |
| ▸ | S55 | B1 | 0.006 | 7.266 eV |
| ▸ | S56 | A2 | 0.000 | 7.269 eV |
| ▸ | S57 | B1 | 0.005 | 7.311 eV |
| ▸ | S58 | A1 | 0.202 | 7.313 eV |
| ▸ | S59 | A2 | 0.000 | 7.322 eV |
| ▸ | S60 | B2 | 0.046 | 7.363 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -42041.50
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 15:20:53
Added 2026-09-14 08:25:34
Legacy ID None
System
Full Name 13,27-Difluoro-20,20-dimethylnonacyclo[22.7.1.1^{8,12}.0^{2,23}.0^{4,21}.0^{5,19}.0^{7,17}.0^{28,32}.0^{16,33}]tritriaconta-1(31),2,4(21),5(19),6,8,10,12,14,16(33),17,22,24(32),25,27,29-hexadecaene
Short Name CID57788938
PubChem CID 57788938
Formula C35H20F2
Mass 478.5 u
Point Group C2v
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1968 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix