TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.011 | 3.839 eV |
| ▸ | S2 | — | 0.027 | 3.978 eV |
| ▸ | S3 | — | 0.018 | 4.342 eV |
| ▸ | S4 | — | 0.399 | 4.574 eV |
| ▸ | S5 | — | 0.550 | 4.723 eV |
| ▸ | S6 | — | 0.853 | 4.817 eV |
| ▸ | S7 | — | 0.844 | 5.130 eV |
| ▸ | S8 | — | 0.114 | 5.268 eV |
| ▸ | S9 | — | 0.192 | 5.329 eV |
| ▸ | S10 | — | 0.233 | 5.448 eV |
| ▸ | S11 | — | 0.009 | 5.513 eV |
| ▸ | S12 | — | 0.073 | 5.553 eV |
| ▸ | S13 | — | 0.058 | 5.615 eV |
| ▸ | S14 | — | 0.039 | 5.674 eV |
| ▸ | S15 | — | 0.082 | 5.732 eV |
| ▸ | S16 | — | 0.014 | 5.940 eV |
| ▸ | S17 | — | 0.006 | 6.043 eV |
| ▸ | S18 | — | 0.016 | 6.112 eV |
| ▸ | S19 | — | 0.018 | 6.159 eV |
| ▸ | S20 | — | 0.011 | 6.203 eV |
| ▸ | S21 | — | 0.020 | 6.310 eV |
| ▸ | S22 | — | 0.023 | 6.537 eV |
| ▸ | S23 | — | 0.131 | 6.607 eV |
| ▸ | S24 | — | 0.045 | 6.622 eV |
| ▸ | S25 | — | 0.082 | 6.650 eV |
| ▸ | S26 | — | 0.139 | 6.737 eV |
| ▸ | S27 | — | 0.169 | 6.744 eV |
| ▸ | S28 | — | 0.010 | 6.763 eV |
| ▸ | S29 | — | 0.333 | 6.791 eV |
| ▸ | S30 | — | 0.087 | 6.805 eV |
| ▸ | S31 | — | 0.056 | 6.857 eV |
| ▸ | S32 | — | 0.058 | 6.939 eV |
| ▸ | S33 | — | 0.005 | 7.014 eV |
| ▸ | S34 | — | 0.032 | 7.057 eV |
| ▸ | S35 | — | 0.027 | 7.090 eV |
| ▸ | S36 | — | 0.002 | 7.103 eV |
| ▸ | S37 | — | 0.032 | 7.117 eV |
| ▸ | S38 | — | 0.001 | 7.159 eV |
| ▸ | S39 | — | 0.049 | 7.174 eV |
| ▸ | S40 | — | 0.146 | 7.215 eV |
| ▸ | S41 | — | 0.029 | 7.247 eV |
| ▸ | S42 | — | 0.018 | 7.260 eV |
| ▸ | S43 | — | 0.009 | 7.293 eV |
| ▸ | S44 | — | 0.070 | 7.346 eV |
| ▸ | S45 | — | 0.100 | 7.384 eV |
| ▸ | S46 | — | 0.055 | 7.400 eV |
| ▸ | S47 | — | 1.066 | 7.458 eV |
| ▸ | S48 | — | 0.111 | 7.462 eV |
| ▸ | S49 | — | 0.187 | 7.478 eV |
| ▸ | S50 | — | 0.218 | 7.500 eV |
| ▸ | S51 | — | 0.021 | 7.530 eV |
| ▸ | S52 | — | 0.037 | 7.554 eV |
| ▸ | S53 | — | 0.008 | 7.602 eV |
| ▸ | S54 | — | 0.095 | 7.609 eV |
| ▸ | S55 | — | 0.002 | 7.653 eV |
| ▸ | S56 | — | 0.030 | 7.670 eV |
| ▸ | S57 | — | 0.027 | 7.706 eV |
| ▸ | S58 | — | 0.155 | 7.709 eV |
| ▸ | S59 | — | 0.030 | 7.737 eV |
| ▸ | S60 | — | 0.067 | 7.745 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32611.48
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:11:45
Added 2026-09-14 09:01:23
Legacy ID None
System
Full Name Difluorobenzo-[s]picene
Short Name difluorobenzo-[s]picene
PubChem CID 129827849
Formula C26H14F2
Mass 364.4 u
Point Group C1
Orientation xy
Aliases 8,9-difluorohexacyclo[16.8.0.0^{2,11}.0^{5,10}.0^{12,17}.0^{19,24}]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene
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 |
|---|---|---|---|---|---|---|---|
| 2045 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix