TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | B2 | 0.002 | 1.691 eV |
| ▸ | S2 | A1 | 0.000 | 3.403 eV |
| ▸ | S3 | B2 | 0.224 | 3.697 eV |
| ▸ | S4 | A1 | 0.020 | 4.164 eV |
| ▸ | S5 | B2 | 0.230 | 5.116 eV |
| ▸ | S6 | A1 | 0.301 | 5.239 eV |
| ▸ | S7 | A2 | 0.000 | 5.736 eV |
| ▸ | S8 | A2 | 0.000 | 5.804 eV |
| ▸ | S9 | B2 | 1.080 | 5.822 eV |
| ▸ | S10 | B2 | 0.462 | 6.144 eV |
| ▸ | S11 | B1 | 0.000 | 6.212 eV |
| ▸ | S12 | A1 | 0.629 | 6.359 eV |
| ▸ | S13 | A2 | 0.000 | 6.454 eV |
| ▸ | S14 | B1 | 0.001 | 6.622 eV |
| ▸ | S15 | A2 | 0.000 | 6.743 eV |
| ▸ | S16 | A1 | 0.445 | 6.875 eV |
| ▸ | S17 | A2 | 0.000 | 6.913 eV |
| ▸ | S18 | B1 | 0.000 | 6.970 eV |
| ▸ | S19 | A1 | 0.487 | 6.981 eV |
| ▸ | S20 | B1 | 0.001 | 6.996 eV |
| ▸ | S21 | A2 | 0.000 | 7.129 eV |
| ▸ | S22 | A1 | 0.353 | 7.191 eV |
| ▸ | S23 | B1 | 0.005 | 7.318 eV |
| ▸ | S24 | B2 | 0.004 | 7.365 eV |
| ▸ | S25 | B1 | 0.001 | 7.399 eV |
| ▸ | S26 | A2 | 0.000 | 7.424 eV |
| ▸ | S27 | A1 | 0.004 | 7.472 eV |
| ▸ | S28 | A2 | 0.000 | 7.685 eV |
| ▸ | S29 | B1 | 0.013 | 7.700 eV |
| ▸ | S30 | A2 | 0.000 | 7.716 eV |
| ▸ | S31 | B2 | 0.001 | 7.734 eV |
| ▸ | S32 | B1 | 0.000 | 7.773 eV |
| ▸ | S33 | A2 | 0.000 | 7.853 eV |
| ▸ | S34 | B1 | 0.000 | 7.885 eV |
| ▸ | S35 | A2 | 0.000 | 7.913 eV |
| ▸ | S36 | A2 | 0.000 | 7.926 eV |
| ▸ | S37 | B1 | 0.000 | 7.987 eV |
| ▸ | S38 | B2 | 0.399 | 8.020 eV |
| ▸ | S39 | B2 | 0.034 | 8.156 eV |
| ▸ | S40 | A1 | 0.016 | 8.252 eV |
| ▸ | S41 | A2 | 0.000 | 8.261 eV |
| ▸ | S42 | B1 | 0.001 | 8.317 eV |
| ▸ | S43 | A2 | 0.000 | 8.342 eV |
| ▸ | S44 | B1 | 0.000 | 8.352 eV |
| ▸ | S45 | A1 | 0.057 | 8.366 eV |
| ▸ | S46 | B1 | 0.002 | 8.431 eV |
| ▸ | S47 | B1 | 0.001 | 8.446 eV |
| ▸ | S48 | B2 | 0.203 | 8.497 eV |
| ▸ | S49 | A2 | 0.000 | 8.548 eV |
| ▸ | S50 | B1 | 0.000 | 8.607 eV |
| ▸ | S51 | A2 | 0.000 | 8.615 eV |
| ▸ | S52 | B1 | 0.001 | 8.750 eV |
| ▸ | S53 | A2 | 0.000 | 8.778 eV |
| ▸ | S54 | B1 | 0.002 | 8.780 eV |
| ▸ | S55 | A1 | 0.003 | 8.794 eV |
| ▸ | S56 | A2 | 0.000 | 8.810 eV |
| ▸ | S57 | B2 | 0.073 | 8.953 eV |
| ▸ | S58 | A2 | 0.000 | 9.050 eV |
| ▸ | S59 | B1 | 0.004 | 9.065 eV |
| ▸ | S60 | A2 | 0.000 | 9.089 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -14666.59
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 21:10:32
Legacy ID None
System
Full Name Tricyclo[7.4.1.04,14]tetradeca-1(14),2,4,6,8,10,12-heptaene
Short Name cyclopenta[ef]heptalene
Formula C14H10
Mass 178.2 u
Point Group C2v
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1632 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix