TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.025 | 2.606 eV |
| ▸ | S2 | A' | 0.002 | 3.958 eV |
| ▸ | S3 | A' | 0.040 | 5.106 eV |
| ▸ | S4 | A" | 0.001 | 5.212 eV |
| ▸ | S5 | A' | 1.879 | 5.769 eV |
| ▸ | S6 | A" | 0.000 | 6.029 eV |
| ▸ | S7 | A' | 0.456 | 6.167 eV |
| ▸ | S8 | A" | 0.000 | 6.174 eV |
| ▸ | S9 | A" | 0.000 | 6.469 eV |
| ▸ | S10 | A' | 0.030 | 6.618 eV |
| ▸ | S11 | A" | 0.005 | 6.774 eV |
| ▸ | S12 | A" | 0.002 | 7.100 eV |
| ▸ | S13 | A" | 0.001 | 7.130 eV |
| ▸ | S14 | A" | 0.001 | 7.145 eV |
| ▸ | S15 | A' | 0.117 | 7.316 eV |
| ▸ | S16 | A' | 0.271 | 7.407 eV |
| ▸ | S17 | A" | 0.002 | 7.467 eV |
| ▸ | S18 | A" | 0.001 | 7.506 eV |
| ▸ | S19 | A" | 0.001 | 7.660 eV |
| ▸ | S20 | A" | 0.005 | 7.789 eV |
| ▸ | S21 | A" | 0.001 | 7.941 eV |
| ▸ | S22 | A" | 0.001 | 7.984 eV |
| ▸ | S23 | A" | 0.000 | 8.047 eV |
| ▸ | S24 | A' | 0.096 | 8.057 eV |
| ▸ | S25 | A" | 0.003 | 8.112 eV |
| ▸ | S26 | A" | 0.000 | 8.181 eV |
| ▸ | S27 | A" | 0.001 | 8.234 eV |
| ▸ | S28 | A' | 0.147 | 8.254 eV |
| ▸ | S29 | A" | 0.003 | 8.274 eV |
| ▸ | S30 | A' | 0.068 | 8.307 eV |
| ▸ | S31 | A" | 0.003 | 8.385 eV |
| ▸ | S32 | A" | 0.001 | 8.431 eV |
| ▸ | S33 | A' | 0.158 | 8.496 eV |
| ▸ | S34 | A" | 0.004 | 8.629 eV |
| ▸ | S35 | A' | 0.085 | 8.821 eV |
| ▸ | S36 | A" | 0.001 | 8.824 eV |
| ▸ | S37 | A" | 0.001 | 8.911 eV |
| ▸ | S38 | A" | 0.001 | 9.019 eV |
| ▸ | S39 | A" | 0.000 | 9.040 eV |
| ▸ | S40 | A" | 0.000 | 9.123 eV |
| ▸ | S41 | A" | 0.000 | 9.162 eV |
| ▸ | S42 | A' | 0.179 | 9.179 eV |
| ▸ | S43 | A" | 0.002 | 9.182 eV |
| ▸ | S44 | A' | 0.067 | 9.298 eV |
| ▸ | S45 | A" | 0.001 | 9.300 eV |
| ▸ | S46 | A" | 0.001 | 9.324 eV |
| ▸ | S47 | A' | 0.034 | 9.325 eV |
| ▸ | S48 | A" | 0.001 | 9.335 eV |
| ▸ | S49 | A" | 0.000 | 9.398 eV |
| ▸ | S50 | A' | 0.010 | 9.408 eV |
| ▸ | S51 | A" | 0.004 | 9.410 eV |
| ▸ | S52 | A" | 0.001 | 9.467 eV |
| ▸ | S53 | A" | 0.000 | 9.642 eV |
| ▸ | S54 | A' | 0.019 | 9.651 eV |
| ▸ | S55 | A' | 0.088 | 9.764 eV |
| ▸ | S56 | A" | 0.000 | 9.899 eV |
| ▸ | S57 | A' | 0.065 | 9.928 eV |
| ▸ | S58 | A" | 0.000 | 9.933 eV |
| ▸ | S59 | A" | 0.002 | 9.980 eV |
| ▸ | S60 | A" | 0.003 | 10.099 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -11521.12
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:30:49
Added 2026-09-10 19:33:22
Legacy ID None
System
Full Name 1H-cyclopropa[e]azulene
Short Name 1H-Cycloprop[e]azulene
PubChem CID 15549266
Formula C11H8
Mass 140.2 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1174 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix