TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.127 | 3.302 eV |
| ▸ | S2 | — | 0.017 | 3.608 eV |
| ▸ | S3 | — | 0.021 | 4.260 eV |
| ▸ | S4 | — | 0.138 | 4.300 eV |
| ▸ | S5 | — | 0.605 | 4.518 eV |
| ▸ | S6 | — | 0.488 | 4.557 eV |
| ▸ | S7 | — | 0.013 | 4.863 eV |
| ▸ | S8 | — | 0.068 | 4.947 eV |
| ▸ | S9 | — | 0.108 | 5.063 eV |
| ▸ | S10 | — | 0.397 | 5.198 eV |
| ▸ | S11 | — | 0.047 | 5.368 eV |
| ▸ | S12 | — | 0.092 | 5.493 eV |
| ▸ | S13 | — | 0.209 | 5.786 eV |
| ▸ | S14 | — | 0.160 | 5.872 eV |
| ▸ | S15 | — | 0.081 | 6.019 eV |
| ▸ | S16 | — | 0.002 | 6.083 eV |
| ▸ | S17 | — | 0.403 | 6.128 eV |
| ▸ | S18 | — | 0.512 | 6.252 eV |
| ▸ | S19 | — | 0.069 | 6.302 eV |
| ▸ | S20 | — | 0.009 | 6.451 eV |
| ▸ | S21 | — | 0.003 | 6.466 eV |
| ▸ | S22 | — | 0.036 | 6.476 eV |
| ▸ | S23 | — | 0.180 | 6.557 eV |
| ▸ | S24 | — | 0.011 | 6.613 eV |
| ▸ | S25 | — | 0.008 | 6.650 eV |
| ▸ | S26 | — | 0.123 | 6.702 eV |
| ▸ | S27 | — | 0.041 | 6.797 eV |
| ▸ | S28 | — | 0.093 | 6.856 eV |
| ▸ | S29 | — | 0.023 | 6.908 eV |
| ▸ | S30 | — | 0.000 | 6.935 eV |
| ▸ | S31 | — | 0.040 | 6.980 eV |
| ▸ | S32 | — | 0.060 | 7.016 eV |
| ▸ | S33 | — | 0.043 | 7.052 eV |
| ▸ | S34 | — | 0.057 | 7.056 eV |
| ▸ | S35 | — | 0.104 | 7.170 eV |
| ▸ | S36 | — | 0.077 | 7.206 eV |
| ▸ | S37 | — | 0.333 | 7.258 eV |
| ▸ | S38 | — | 0.019 | 7.274 eV |
| ▸ | S39 | — | 0.054 | 7.289 eV |
| ▸ | S40 | — | 0.005 | 7.336 eV |
| ▸ | S41 | — | 0.022 | 7.357 eV |
| ▸ | S42 | — | 0.014 | 7.370 eV |
| ▸ | S43 | — | 0.030 | 7.392 eV |
| ▸ | S44 | — | 0.068 | 7.430 eV |
| ▸ | S45 | — | 0.064 | 7.455 eV |
| ▸ | S46 | — | 0.001 | 7.481 eV |
| ▸ | S47 | — | 0.016 | 7.504 eV |
| ▸ | S48 | — | 0.038 | 7.579 eV |
| ▸ | S49 | — | 0.017 | 7.621 eV |
| ▸ | S50 | — | 0.004 | 7.648 eV |
| ▸ | S51 | — | 0.010 | 7.669 eV |
| ▸ | S52 | — | 0.022 | 7.697 eV |
| ▸ | S53 | — | 0.010 | 7.736 eV |
| ▸ | S54 | — | 0.010 | 7.778 eV |
| ▸ | S55 | — | 0.086 | 7.799 eV |
| ▸ | S56 | — | 0.021 | 7.822 eV |
| ▸ | S57 | — | 0.013 | 7.844 eV |
| ▸ | S58 | — | 0.137 | 7.854 eV |
| ▸ | S59 | — | 0.008 | 7.884 eV |
| ▸ | S60 | — | 0.008 | 7.930 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31611.21
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:48:18
Added 2026-09-14 08:14:48
Legacy ID None
System
Full Name 18,23-Dimethyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione
Short Name CID5330748
PubChem CID 5330748
Formula C22H15N3O2
Mass 353.4 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 1945 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix