TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.389 | 2.383 eV |
| ▸ | S2 | B | 0.062 | 3.160 eV |
| ▸ | S3 | A | 0.000 | 3.222 eV |
| ▸ | S4 | B | 0.022 | 3.493 eV |
| ▸ | S5 | A | 0.063 | 3.510 eV |
| ▸ | S6 | A | 0.000 | 3.631 eV |
| ▸ | S7 | B | 0.082 | 4.172 eV |
| ▸ | S8 | B | 1.077 | 4.337 eV |
| ▸ | S9 | B | 0.082 | 4.441 eV |
| ▸ | S10 | A | 0.003 | 4.465 eV |
| ▸ | S11 | A | 0.022 | 4.509 eV |
| ▸ | S12 | A | 0.009 | 4.662 eV |
| ▸ | S13 | B | 0.103 | 4.678 eV |
| ▸ | S14 | B | 0.152 | 4.818 eV |
| ▸ | S15 | A | 0.007 | 4.872 eV |
| ▸ | S16 | B | 0.112 | 4.915 eV |
| ▸ | S17 | A | 0.007 | 4.955 eV |
| ▸ | S18 | A | 0.013 | 5.005 eV |
| ▸ | S19 | B | 0.064 | 5.024 eV |
| ▸ | S20 | A | 0.007 | 5.056 eV |
| ▸ | S21 | B | 0.203 | 5.114 eV |
| ▸ | S22 | B | 0.313 | 5.279 eV |
| ▸ | S23 | A | 0.011 | 5.288 eV |
| ▸ | S24 | A | 0.042 | 5.344 eV |
| ▸ | S25 | B | 0.728 | 5.371 eV |
| ▸ | S26 | B | 0.123 | 5.506 eV |
| ▸ | S27 | A | 0.003 | 5.518 eV |
| ▸ | S28 | B | 0.008 | 5.556 eV |
| ▸ | S29 | A | 0.002 | 5.607 eV |
| ▸ | S30 | B | 0.007 | 5.637 eV |
| ▸ | S31 | A | 0.007 | 5.766 eV |
| ▸ | S32 | A | 0.001 | 5.854 eV |
| ▸ | S33 | B | 0.734 | 5.861 eV |
| ▸ | S34 | B | 0.050 | 5.894 eV |
| ▸ | S35 | B | 0.072 | 5.920 eV |
| ▸ | S36 | A | 0.063 | 5.951 eV |
| ▸ | S37 | A | 0.000 | 5.988 eV |
| ▸ | S38 | B | 0.131 | 5.991 eV |
| ▸ | S39 | B | 0.860 | 6.012 eV |
| ▸ | S40 | A | 0.000 | 6.070 eV |
| ▸ | S41 | A | 0.002 | 6.096 eV |
| ▸ | S42 | B | 0.045 | 6.121 eV |
| ▸ | S43 | A | 0.029 | 6.167 eV |
| ▸ | S44 | B | 0.123 | 6.173 eV |
| ▸ | S45 | A | 0.001 | 6.185 eV |
| ▸ | S46 | A | 0.012 | 6.235 eV |
| ▸ | S47 | B | 0.020 | 6.250 eV |
| ▸ | S48 | A | 0.000 | 6.253 eV |
| ▸ | S49 | A | 0.007 | 6.287 eV |
| ▸ | S50 | B | 0.004 | 6.288 eV |
| ▸ | S51 | B | 0.403 | 6.363 eV |
| ▸ | S52 | A | 0.001 | 6.394 eV |
| ▸ | S53 | B | 0.046 | 6.409 eV |
| ▸ | S54 | B | 0.128 | 6.420 eV |
| ▸ | S55 | A | 0.006 | 6.433 eV |
| ▸ | S56 | A | 0.002 | 6.475 eV |
| ▸ | S57 | B | 0.068 | 6.490 eV |
| ▸ | S58 | A | 0.002 | 6.499 eV |
| ▸ | S59 | A | 0.000 | 6.528 eV |
| ▸ | S60 | B | 0.000 | 6.535 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -43928.28
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 21:28:38
Added 2026-09-15 08:00:13
Legacy ID None
System
Full Name 3,17-Diphenyloctacyclo[16.10.1.1^{4,8}.0^{2,16}.0^{9,14}.0^{22,29}.0^{23,28}.0^{15,30}]triaconta-1,3,5,7,9,11,13,15(30),16,18,20,22(29),23,25,27-pentadecaene
Short Name CID12102940
PubChem CID 12102940
Formula C42H24
Mass 528.7 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 2139 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix