TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.234 | 3.618 eV |
| ▸ | S2 | B | 0.289 | 4.029 eV |
| ▸ | S3 | A | 0.000 | 4.042 eV |
| ▸ | S4 | A | 0.000 | 4.167 eV |
| ▸ | S5 | B | 4.187 | 4.592 eV |
| ▸ | S6 | B | 0.000 | 4.722 eV |
| ▸ | S7 | B | 0.076 | 4.869 eV |
| ▸ | S8 | A | 0.000 | 4.922 eV |
| ▸ | S9 | A | 0.000 | 5.230 eV |
| ▸ | S10 | A | 0.000 | 5.251 eV |
| ▸ | S11 | B | 0.046 | 5.262 eV |
| ▸ | S12 | A | 0.000 | 5.264 eV |
| ▸ | S13 | B | 0.461 | 5.320 eV |
| ▸ | S14 | A | 0.000 | 5.450 eV |
| ▸ | S15 | B | 0.162 | 5.545 eV |
| ▸ | S16 | A | 0.000 | 5.568 eV |
| ▸ | S17 | B | 0.589 | 5.633 eV |
| ▸ | S18 | A | 0.000 | 5.665 eV |
| ▸ | S19 | B | 0.111 | 5.718 eV |
| ▸ | S20 | A | 0.000 | 5.793 eV |
| ▸ | S21 | B | 0.000 | 5.881 eV |
| ▸ | S22 | B | 0.058 | 5.918 eV |
| ▸ | S23 | A | 0.005 | 6.020 eV |
| ▸ | S24 | B | 0.021 | 6.032 eV |
| ▸ | S25 | A | 0.012 | 6.034 eV |
| ▸ | S26 | A | 0.000 | 6.066 eV |
| ▸ | S27 | B | 0.071 | 6.145 eV |
| ▸ | S28 | A | 0.001 | 6.212 eV |
| ▸ | S29 | A | 0.002 | 6.229 eV |
| ▸ | S30 | B | 0.042 | 6.230 eV |
| ▸ | S31 | B | 0.271 | 6.264 eV |
| ▸ | S32 | A | 0.000 | 6.304 eV |
| ▸ | S33 | B | 0.017 | 6.311 eV |
| ▸ | S34 | A | 0.000 | 6.363 eV |
| ▸ | S35 | B | 0.539 | 6.426 eV |
| ▸ | S36 | A | 0.005 | 6.489 eV |
| ▸ | S37 | B | 0.003 | 6.497 eV |
| ▸ | S38 | B | 0.071 | 6.509 eV |
| ▸ | S39 | A | 0.008 | 6.624 eV |
| ▸ | S40 | B | 0.148 | 6.683 eV |
| ▸ | S41 | A | 0.040 | 6.691 eV |
| ▸ | S42 | B | 0.524 | 6.694 eV |
| ▸ | S43 | A | 0.011 | 6.741 eV |
| ▸ | S44 | B | 0.015 | 6.769 eV |
| ▸ | S45 | A | 0.002 | 6.782 eV |
| ▸ | S46 | B | 0.028 | 6.827 eV |
| ▸ | S47 | A | 0.000 | 6.867 eV |
| ▸ | S48 | B | 0.076 | 6.887 eV |
| ▸ | S49 | A | 0.001 | 6.890 eV |
| ▸ | S50 | B | 0.003 | 6.890 eV |
| ▸ | S51 | A | 0.006 | 6.910 eV |
| ▸ | S52 | B | 0.002 | 6.911 eV |
| ▸ | S53 | A | 0.000 | 6.918 eV |
| ▸ | S54 | A | 0.000 | 6.964 eV |
| ▸ | S55 | B | 0.001 | 6.977 eV |
| ▸ | S56 | A | 0.001 | 7.006 eV |
| ▸ | S57 | B | 0.030 | 7.039 eV |
| ▸ | S58 | A | 0.011 | 7.046 eV |
| ▸ | S59 | B | 0.271 | 7.088 eV |
| ▸ | S60 | B | 0.014 | 7.108 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -57241.82
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 16:58:00
Added 2026-09-15 07:28:23
Legacy ID None
System
Full Name 6,18-Diphenyl-12,24-dithiahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
Short Name 3,10-DPhDNTT
PubChem CID 101807717
Formula C34H20S2
Mass 492.7 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 2102 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix