TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.004 | 3.286 eV |
| ▸ | S2 | A1 | 0.017 | 3.619 eV |
| ▸ | S3 | B2 | 0.012 | 3.895 eV |
| ▸ | S4 | A2 | 0.000 | 4.208 eV |
| ▸ | S5 | B2 | 0.299 | 4.680 eV |
| ▸ | S6 | A1 | 0.310 | 4.684 eV |
| ▸ | S7 | B2 | 0.001 | 4.832 eV |
| ▸ | S8 | B2 | 0.610 | 4.994 eV |
| ▸ | S9 | A1 | 0.287 | 5.024 eV |
| ▸ | S10 | A1 | 0.369 | 5.089 eV |
| ▸ | S11 | B2 | 0.030 | 5.214 eV |
| ▸ | S12 | A1 | 0.081 | 5.288 eV |
| ▸ | S13 | B2 | 0.312 | 5.344 eV |
| ▸ | S14 | B1 | 0.002 | 5.516 eV |
| ▸ | S15 | A2 | 0.000 | 5.714 eV |
| ▸ | S16 | A1 | 0.170 | 5.716 eV |
| ▸ | S17 | B2 | 0.017 | 5.814 eV |
| ▸ | S18 | A2 | 0.000 | 5.883 eV |
| ▸ | S19 | A1 | 0.016 | 5.901 eV |
| ▸ | S20 | A1 | 0.000 | 6.127 eV |
| ▸ | S21 | B2 | 0.003 | 6.154 eV |
| ▸ | S22 | A1 | 0.069 | 6.266 eV |
| ▸ | S23 | A2 | 0.000 | 6.275 eV |
| ▸ | S24 | B2 | 0.001 | 6.373 eV |
| ▸ | S25 | A1 | 0.000 | 6.455 eV |
| ▸ | S26 | B1 | 0.001 | 6.469 eV |
| ▸ | S27 | B2 | 0.000 | 6.510 eV |
| ▸ | S28 | B2 | 0.012 | 6.637 eV |
| ▸ | S29 | A1 | 0.002 | 6.731 eV |
| ▸ | S30 | B2 | 0.041 | 6.775 eV |
| ▸ | S31 | B1 | 0.001 | 6.783 eV |
| ▸ | S32 | A2 | 0.000 | 6.829 eV |
| ▸ | S33 | A1 | 0.137 | 6.961 eV |
| ▸ | S34 | B2 | 1.162 | 7.007 eV |
| ▸ | S35 | B1 | 0.000 | 7.096 eV |
| ▸ | S36 | A1 | 0.447 | 7.123 eV |
| ▸ | S37 | A2 | 0.000 | 7.176 eV |
| ▸ | S38 | A1 | 0.907 | 7.204 eV |
| ▸ | S39 | B2 | 0.347 | 7.229 eV |
| ▸ | S40 | B1 | 0.000 | 7.280 eV |
| ▸ | S41 | B1 | 0.000 | 7.311 eV |
| ▸ | S42 | A2 | 0.000 | 7.369 eV |
| ▸ | S43 | B2 | 0.131 | 7.378 eV |
| ▸ | S44 | A1 | 0.004 | 7.387 eV |
| ▸ | S45 | B1 | 0.001 | 7.492 eV |
| ▸ | S46 | B1 | 0.001 | 7.507 eV |
| ▸ | S47 | A2 | 0.000 | 7.552 eV |
| ▸ | S48 | A1 | 0.919 | 7.598 eV |
| ▸ | S49 | B2 | 1.319 | 7.649 eV |
| ▸ | S50 | A2 | 0.000 | 7.673 eV |
| ▸ | S51 | B2 | 0.102 | 7.748 eV |
| ▸ | S52 | A1 | 0.421 | 7.758 eV |
| ▸ | S53 | B1 | 0.000 | 7.777 eV |
| ▸ | S54 | A2 | 0.000 | 7.800 eV |
| ▸ | S55 | A2 | 0.000 | 7.810 eV |
| ▸ | S56 | B2 | 0.002 | 7.835 eV |
| ▸ | S57 | B2 | 0.089 | 7.848 eV |
| ▸ | S58 | B1 | 0.012 | 7.854 eV |
| ▸ | S59 | A2 | 0.000 | 7.874 eV |
| ▸ | S60 | A1 | 0.186 | 7.891 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25944.64
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:45:19
Added 2026-09-10 21:11:19
Legacy ID None
System
Full Name 2,3-Diazaheptacyclo[14.6.2.0^{4,21}.0^{7,20}.0^{10,19}.0^{13,18}.0^{17,22}]tetracosa-1(22),2,4(21),5,7(20),8,10(19),11,13(18),14,16,23-dodecaene
Short Name diazacoronene
PubChem CID 15569109
Formula C22H10N2
Mass 302.3 u
Point Group C2v
Orientation zy
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 |
|---|---|---|---|---|---|---|---|
| 1636 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix