TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 1.608 | 2.516 eV |
| ▸ | S2 | Ag | 0.000 | 3.116 eV |
| ▸ | S3 | Ag | 0.000 | 3.429 eV |
| ▸ | S4 | Ag | 0.000 | 3.881 eV |
| ▸ | S5 | Bu | 0.009 | 3.985 eV |
| ▸ | S6 | Ag | 0.000 | 4.168 eV |
| ▸ | S7 | Ag | 0.000 | 4.276 eV |
| ▸ | S8 | Bu | 0.232 | 4.470 eV |
| ▸ | S9 | Bu | 0.094 | 4.607 eV |
| ▸ | S10 | Bu | 0.306 | 4.810 eV |
| ▸ | S11 | Ag | 0.000 | 4.819 eV |
| ▸ | S12 | Bu | 0.679 | 5.227 eV |
| ▸ | S13 | Ag | 0.000 | 5.358 eV |
| ▸ | S14 | Bu | 0.023 | 5.361 eV |
| ▸ | S15 | Ag | 0.000 | 5.496 eV |
| ▸ | S16 | Bu | 0.035 | 5.555 eV |
| ▸ | S17 | Ag | 0.000 | 5.585 eV |
| ▸ | S18 | Bu | 0.203 | 5.695 eV |
| ▸ | S19 | Bg | 0.000 | 5.732 eV |
| ▸ | S20 | Bg | 0.000 | 5.770 eV |
| ▸ | S21 | Bu | 1.010 | 5.793 eV |
| ▸ | S22 | Au | 0.000 | 5.949 eV |
| ▸ | S23 | Bu | 0.889 | 6.043 eV |
| ▸ | S24 | Bg | 0.000 | 6.125 eV |
| ▸ | S25 | Ag | 0.000 | 6.146 eV |
| ▸ | S26 | Bg | 0.000 | 6.236 eV |
| ▸ | S27 | Bu | 0.920 | 6.258 eV |
| ▸ | S28 | Au | 0.000 | 6.266 eV |
| ▸ | S29 | Ag | 0.000 | 6.296 eV |
| ▸ | S30 | Ag | 0.000 | 6.323 eV |
| ▸ | S31 | Bu | 0.169 | 6.385 eV |
| ▸ | S32 | Au | 0.000 | 6.418 eV |
| ▸ | S33 | Ag | 0.000 | 6.419 eV |
| ▸ | S34 | Au | 0.000 | 6.505 eV |
| ▸ | S35 | Au | 0.000 | 6.570 eV |
| ▸ | S36 | Bu | 0.179 | 6.573 eV |
| ▸ | S37 | Ag | 0.000 | 6.605 eV |
| ▸ | S38 | Ag | 0.000 | 6.784 eV |
| ▸ | S39 | Bg | 0.000 | 6.877 eV |
| ▸ | S40 | Bg | 0.000 | 6.892 eV |
| ▸ | S41 | Bu | 0.033 | 6.906 eV |
| ▸ | S42 | Bg | 0.000 | 6.909 eV |
| ▸ | S43 | Bu | 0.093 | 6.998 eV |
| ▸ | S44 | Au | 0.001 | 7.023 eV |
| ▸ | S45 | Ag | 0.000 | 7.046 eV |
| ▸ | S46 | Au | 0.000 | 7.086 eV |
| ▸ | S47 | Ag | 0.000 | 7.096 eV |
| ▸ | S48 | Bu | 0.275 | 7.140 eV |
| ▸ | S49 | Bu | 0.047 | 7.184 eV |
| ▸ | S50 | Ag | 0.000 | 7.191 eV |
| ▸ | S51 | Au | 0.002 | 7.249 eV |
| ▸ | S52 | Ag | 0.000 | 7.260 eV |
| ▸ | S53 | Bu | 1.277 | 7.293 eV |
| ▸ | S54 | Au | 0.002 | 7.300 eV |
| ▸ | S55 | Bg | 0.000 | 7.307 eV |
| ▸ | S56 | Bu | 0.141 | 7.321 eV |
| ▸ | S57 | Ag | 0.000 | 7.348 eV |
| ▸ | S58 | Au | 0.001 | 7.423 eV |
| ▸ | S59 | Ag | 0.000 | 7.434 eV |
| ▸ | S60 | Au | 0.001 | 7.479 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29283.14
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-01 07:50:58
Added 2026-09-01 09:32:51
Legacy ID None
System
Full Name Heptazethrene
Short Name heptazethrene
PubChem CID 101399584
Formula C28H16
Mass 352.4 u
Point Group C2h
Orientation xy
Aliases heptacyclo[17.7.1.1^{6,10}.0^{2,17}.0^{4,15}.0^{23,27}.0^{14,28}]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene
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 |
|---|---|---|---|---|---|---|---|
| 1088 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix