TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.012 | 2.520 eV |
| ▸ | S2 | A' | 0.046 | 3.592 eV |
| ▸ | S3 | A' | 0.100 | 4.651 eV |
| ▸ | S4 | A' | 1.839 | 5.208 eV |
| ▸ | S5 | A' | 0.088 | 5.468 eV |
| ▸ | S6 | A' | 0.014 | 5.946 eV |
| ▸ | S7 | A" | 0.001 | 6.168 eV |
| ▸ | S8 | A" | 0.001 | 6.236 eV |
| ▸ | S9 | A' | 0.317 | 6.270 eV |
| ▸ | S10 | A' | 0.264 | 6.419 eV |
| ▸ | S11 | A" | 0.001 | 6.505 eV |
| ▸ | S12 | A" | 0.000 | 6.693 eV |
| ▸ | S13 | A" | 0.000 | 6.791 eV |
| ▸ | S14 | A" | 0.000 | 6.833 eV |
| ▸ | S15 | A" | 0.002 | 6.913 eV |
| ▸ | S16 | A" | 0.001 | 7.074 eV |
| ▸ | S17 | A' | 0.158 | 7.081 eV |
| ▸ | S18 | A" | 0.000 | 7.092 eV |
| ▸ | S19 | A' | 0.243 | 7.129 eV |
| ▸ | S20 | A" | 0.001 | 7.329 eV |
| ▸ | S21 | A" | 0.000 | 7.464 eV |
| ▸ | S22 | A" | 0.004 | 7.508 eV |
| ▸ | S23 | A" | 0.001 | 7.607 eV |
| ▸ | S24 | A' | 0.144 | 7.639 eV |
| ▸ | S25 | A" | 0.000 | 7.689 eV |
| ▸ | S26 | A" | 0.000 | 7.721 eV |
| ▸ | S27 | A" | 0.001 | 7.799 eV |
| ▸ | S28 | A" | 0.004 | 7.818 eV |
| ▸ | S29 | A" | 0.000 | 7.876 eV |
| ▸ | S30 | A" | 0.000 | 7.913 eV |
| ▸ | S31 | A' | 0.283 | 7.943 eV |
| ▸ | S32 | A" | 0.000 | 8.103 eV |
| ▸ | S33 | A" | 0.006 | 8.171 eV |
| ▸ | S34 | A' | 0.020 | 8.183 eV |
| ▸ | S35 | A" | 0.000 | 8.209 eV |
| ▸ | S36 | A' | 0.065 | 8.244 eV |
| ▸ | S37 | A" | 0.000 | 8.274 eV |
| ▸ | S38 | A' | 0.095 | 8.345 eV |
| ▸ | S39 | A" | 0.001 | 8.355 eV |
| ▸ | S40 | A" | 0.003 | 8.439 eV |
| ▸ | S41 | A' | 0.034 | 8.503 eV |
| ▸ | S42 | A" | 0.000 | 8.525 eV |
| ▸ | S43 | A' | 0.020 | 8.537 eV |
| ▸ | S44 | A" | 0.001 | 8.560 eV |
| ▸ | S45 | A' | 0.452 | 8.658 eV |
| ▸ | S46 | A" | 0.002 | 8.690 eV |
| ▸ | S47 | A" | 0.004 | 8.740 eV |
| ▸ | S48 | A' | 0.021 | 8.751 eV |
| ▸ | S49 | A" | 0.000 | 8.915 eV |
| ▸ | S50 | A" | 0.000 | 8.934 eV |
| ▸ | S51 | A" | 0.001 | 8.948 eV |
| ▸ | S52 | A" | 0.002 | 9.022 eV |
| ▸ | S53 | A' | 0.188 | 9.079 eV |
| ▸ | S54 | A" | 0.000 | 9.138 eV |
| ▸ | S55 | A' | 0.103 | 9.143 eV |
| ▸ | S56 | A" | 0.003 | 9.214 eV |
| ▸ | S57 | A" | 0.000 | 9.262 eV |
| ▸ | S58 | A" | 0.000 | 9.275 eV |
| ▸ | S59 | A' | 0.008 | 9.285 eV |
| ▸ | S60 | A" | 0.001 | 9.374 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -13629.56
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:22:11
Added 2026-09-10 20:00:19
Legacy ID None
System
Full Name 3H-cyclopenta[a]azulene
Short Name 3H-Cyclopenta[A]azulene
PubChem CID 15004838
Formula C13H10
Mass 166.2 u
Point Group Cs
Orientation xy
Aliases 3h-cyclopent[3,4-a] azulene
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 |
|---|---|---|---|---|---|---|---|
| 1324 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix