TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.018 | 3.232 eV |
| ▸ | S2 | — | 0.006 | 3.354 eV |
| ▸ | S3 | — | 0.000 | 3.384 eV |
| ▸ | S4 | — | 0.074 | 3.628 eV |
| ▸ | S5 | — | 0.113 | 3.664 eV |
| ▸ | S6 | — | 0.069 | 3.916 eV |
| ▸ | S7 | — | 0.231 | 3.975 eV |
| ▸ | S8 | — | 1.059 | 4.070 eV |
| ▸ | S9 | — | 1.392 | 4.106 eV |
| ▸ | S10 | — | 0.299 | 4.175 eV |
| ▸ | S11 | — | 0.052 | 4.327 eV |
| ▸ | S12 | — | 0.011 | 4.473 eV |
| ▸ | S13 | — | 0.105 | 4.543 eV |
| ▸ | S14 | — | 0.039 | 4.587 eV |
| ▸ | S15 | — | 0.042 | 4.597 eV |
| ▸ | S16 | — | 0.069 | 4.768 eV |
| ▸ | S17 | — | 0.113 | 4.841 eV |
| ▸ | S18 | — | 0.153 | 4.899 eV |
| ▸ | S19 | — | 0.129 | 4.942 eV |
| ▸ | S20 | — | 0.018 | 4.968 eV |
| ▸ | S21 | — | 0.153 | 5.006 eV |
| ▸ | S22 | — | 0.033 | 5.059 eV |
| ▸ | S23 | — | 0.078 | 5.085 eV |
| ▸ | S24 | — | 0.137 | 5.100 eV |
| ▸ | S25 | — | 0.027 | 5.201 eV |
| ▸ | S26 | — | 0.189 | 5.212 eV |
| ▸ | S27 | — | 0.155 | 5.258 eV |
| ▸ | S28 | — | 0.093 | 5.277 eV |
| ▸ | S29 | — | 0.095 | 5.297 eV |
| ▸ | S30 | — | 0.056 | 5.328 eV |
| ▸ | S31 | — | 0.088 | 5.337 eV |
| ▸ | S32 | — | 0.109 | 5.371 eV |
| ▸ | S33 | — | 0.095 | 5.387 eV |
| ▸ | S34 | — | 0.065 | 5.401 eV |
| ▸ | S35 | — | 0.283 | 5.410 eV |
| ▸ | S36 | — | 0.015 | 5.431 eV |
| ▸ | S37 | — | 0.111 | 5.486 eV |
| ▸ | S38 | — | 0.231 | 5.513 eV |
| ▸ | S39 | — | 0.055 | 5.524 eV |
| ▸ | S40 | — | 0.162 | 5.527 eV |
| ▸ | S41 | — | 0.098 | 5.550 eV |
| ▸ | S42 | — | 0.019 | 5.616 eV |
| ▸ | S43 | — | 0.049 | 5.653 eV |
| ▸ | S44 | — | 0.006 | 5.692 eV |
| ▸ | S45 | — | 0.005 | 5.712 eV |
| ▸ | S46 | — | 0.098 | 5.720 eV |
| ▸ | S47 | — | 0.016 | 5.754 eV |
| ▸ | S48 | — | 0.065 | 5.765 eV |
| ▸ | S49 | — | 0.197 | 5.794 eV |
| ▸ | S50 | — | 0.166 | 5.829 eV |
| ▸ | S51 | — | 0.001 | 5.863 eV |
| ▸ | S52 | — | 0.041 | 5.911 eV |
| ▸ | S53 | — | 0.059 | 5.929 eV |
| ▸ | S54 | — | 0.029 | 5.969 eV |
| ▸ | S55 | — | 0.016 | 6.023 eV |
| ▸ | S56 | — | 0.048 | 6.063 eV |
| ▸ | S57 | — | 0.057 | 6.105 eV |
| ▸ | S58 | — | 0.008 | 6.131 eV |
| ▸ | S59 | — | 0.123 | 6.192 eV |
| ▸ | S60 | — | 0.065 | 6.218 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -51023.74
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 07:10:25
Added 2026-09-15 11:30:02
Legacy ID None
System
Full Name 3,4-Diazatridecacyclo[34.6.6.0^{2,7}.0^{8,41}.0^{9,14}.0^{15,40}.0^{16,21}.0^{22,39}.0^{23,28}.0^{29,38}.0^{30,35}.0^{37,42}.0^{43,48}]octatetraconta-1,3,5,7,9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,41,43,45,47-tetracosaene
Short Name diazahexabenzocoronene
PubChem CID 129861923
Formula C46H22N2
Mass 602.7 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 2361 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix