TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.138 | 3.375 eV |
| ▸ | S2 | — | 0.029 | 3.624 eV |
| ▸ | S3 | — | 0.005 | 4.269 eV |
| ▸ | S4 | — | 0.062 | 4.358 eV |
| ▸ | S5 | — | 1.078 | 4.577 eV |
| ▸ | S6 | — | 0.257 | 4.619 eV |
| ▸ | S7 | — | 0.068 | 4.816 eV |
| ▸ | S8 | — | 0.086 | 4.941 eV |
| ▸ | S9 | — | 0.082 | 5.073 eV |
| ▸ | S10 | — | 0.340 | 5.234 eV |
| ▸ | S11 | — | 0.029 | 5.331 eV |
| ▸ | S12 | — | 0.046 | 5.533 eV |
| ▸ | S13 | — | 0.274 | 5.751 eV |
| ▸ | S14 | — | 0.208 | 5.840 eV |
| ▸ | S15 | — | 0.039 | 6.059 eV |
| ▸ | S16 | — | 0.102 | 6.082 eV |
| ▸ | S17 | — | 0.359 | 6.141 eV |
| ▸ | S18 | — | 0.253 | 6.222 eV |
| ▸ | S19 | — | 0.350 | 6.330 eV |
| ▸ | S20 | — | 0.019 | 6.366 eV |
| ▸ | S21 | — | 0.127 | 6.494 eV |
| ▸ | S22 | — | 0.013 | 6.503 eV |
| ▸ | S23 | — | 0.098 | 6.551 eV |
| ▸ | S24 | — | 0.036 | 6.566 eV |
| ▸ | S25 | — | 0.058 | 6.699 eV |
| ▸ | S26 | — | 0.113 | 6.780 eV |
| ▸ | S27 | — | 0.026 | 6.810 eV |
| ▸ | S28 | — | 0.073 | 6.843 eV |
| ▸ | S29 | — | 0.005 | 6.930 eV |
| ▸ | S30 | — | 0.004 | 6.989 eV |
| ▸ | S31 | — | 0.020 | 7.028 eV |
| ▸ | S32 | — | 0.054 | 7.072 eV |
| ▸ | S33 | — | 0.061 | 7.111 eV |
| ▸ | S34 | — | 0.069 | 7.178 eV |
| ▸ | S35 | — | 0.264 | 7.204 eV |
| ▸ | S36 | — | 0.102 | 7.232 eV |
| ▸ | S37 | — | 0.054 | 7.265 eV |
| ▸ | S38 | — | 0.006 | 7.294 eV |
| ▸ | S39 | — | 0.027 | 7.337 eV |
| ▸ | S40 | — | 0.000 | 7.348 eV |
| ▸ | S41 | — | 0.058 | 7.402 eV |
| ▸ | S42 | — | 0.001 | 7.412 eV |
| ▸ | S43 | — | 0.041 | 7.469 eV |
| ▸ | S44 | — | 0.008 | 7.471 eV |
| ▸ | S45 | — | 0.005 | 7.486 eV |
| ▸ | S46 | — | 0.032 | 7.515 eV |
| ▸ | S47 | — | 0.223 | 7.530 eV |
| ▸ | S48 | — | 0.031 | 7.601 eV |
| ▸ | S49 | — | 0.031 | 7.613 eV |
| ▸ | S50 | — | 0.009 | 7.650 eV |
| ▸ | S51 | — | 0.012 | 7.682 eV |
| ▸ | S52 | — | 0.113 | 7.716 eV |
| ▸ | S53 | — | 0.083 | 7.752 eV |
| ▸ | S54 | — | 0.008 | 7.816 eV |
| ▸ | S55 | — | 0.020 | 7.822 eV |
| ▸ | S56 | — | 0.011 | 7.842 eV |
| ▸ | S57 | — | 0.016 | 7.865 eV |
| ▸ | S58 | — | 0.023 | 7.874 eV |
| ▸ | S59 | — | 0.018 | 7.875 eV |
| ▸ | S60 | — | 0.019 | 7.937 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31611.38
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:58:34
Added 2026-09-14 08:12:22
Legacy ID None
System
Full Name 6,18-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(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
Short Name CID5330735
PubChem CID 5330735
Formula C22H15N3O2
Mass 353.4 u
Point Group C1
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 1939 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix