TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.012 | 2.557 eV |
| ▸ | S2 | A | 0.143 | 3.667 eV |
| ▸ | S3 | B | 0.070 | 4.721 eV |
| ▸ | S4 | A | 2.212 | 5.035 eV |
| ▸ | S5 | B | 0.001 | 5.047 eV |
| ▸ | S6 | B | 0.005 | 5.543 eV |
| ▸ | S7 | A | 0.001 | 5.732 eV |
| ▸ | S8 | A | 0.207 | 5.805 eV |
| ▸ | S9 | B | 0.047 | 5.886 eV |
| ▸ | S10 | A | 0.549 | 6.070 eV |
| ▸ | S11 | B | 0.005 | 6.177 eV |
| ▸ | S12 | B | 0.109 | 6.292 eV |
| ▸ | S13 | A | 0.000 | 6.402 eV |
| ▸ | S14 | A | 0.007 | 6.622 eV |
| ▸ | S15 | B | 0.003 | 6.775 eV |
| ▸ | S16 | A | 0.006 | 6.788 eV |
| ▸ | S17 | B | 0.005 | 6.790 eV |
| ▸ | S18 | A | 0.172 | 6.887 eV |
| ▸ | S19 | B | 0.321 | 6.940 eV |
| ▸ | S20 | A | 0.009 | 7.027 eV |
| ▸ | S21 | A | 0.020 | 7.048 eV |
| ▸ | S22 | B | 0.001 | 7.080 eV |
| ▸ | S23 | B | 0.003 | 7.111 eV |
| ▸ | S24 | A | 0.019 | 7.113 eV |
| ▸ | S25 | A | 0.006 | 7.184 eV |
| ▸ | S26 | B | 0.002 | 7.297 eV |
| ▸ | S27 | A | 0.013 | 7.499 eV |
| ▸ | S28 | B | 0.051 | 7.588 eV |
| ▸ | S29 | A | 0.118 | 7.659 eV |
| ▸ | S30 | B | 0.001 | 7.663 eV |
| ▸ | S31 | A | 0.056 | 7.728 eV |
| ▸ | S32 | B | 0.065 | 7.765 eV |
| ▸ | S33 | A | 0.048 | 7.802 eV |
| ▸ | S34 | B | 0.017 | 7.803 eV |
| ▸ | S35 | B | 0.088 | 7.862 eV |
| ▸ | S36 | A | 0.066 | 7.901 eV |
| ▸ | S37 | B | 0.430 | 7.913 eV |
| ▸ | S38 | A | 0.050 | 7.941 eV |
| ▸ | S39 | A | 0.001 | 8.018 eV |
| ▸ | S40 | B | 0.195 | 8.025 eV |
| ▸ | S41 | A | 0.091 | 8.077 eV |
| ▸ | S42 | A | 0.000 | 8.133 eV |
| ▸ | S43 | B | 0.131 | 8.199 eV |
| ▸ | S44 | A | 0.019 | 8.240 eV |
| ▸ | S45 | A | 0.000 | 8.276 eV |
| ▸ | S46 | A | 0.006 | 8.313 eV |
| ▸ | S47 | B | 0.006 | 8.331 eV |
| ▸ | S48 | A | 0.002 | 8.349 eV |
| ▸ | S49 | B | 0.002 | 8.400 eV |
| ▸ | S50 | B | 0.011 | 8.440 eV |
| ▸ | S51 | A | 0.003 | 8.477 eV |
| ▸ | S52 | B | 0.047 | 8.516 eV |
| ▸ | S53 | B | 0.013 | 8.598 eV |
| ▸ | S54 | B | 0.081 | 8.641 eV |
| ▸ | S55 | A | 0.004 | 8.693 eV |
| ▸ | S56 | B | 0.005 | 8.718 eV |
| ▸ | S57 | A | 0.001 | 8.805 eV |
| ▸ | S58 | A | 0.022 | 8.823 eV |
| ▸ | S59 | A | 0.001 | 8.849 eV |
| ▸ | S60 | B | 0.020 | 8.887 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -16773.70
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:35:53
Added 2026-09-10 19:45:33
Legacy ID None
System
Full Name 2-Phenylazulene
Short Name 2-phenylazulene
PubChem CID 140496
Formula C16H12
Mass 204.3 u
Point Group C2
Orientation zx
Aliases
2-phenylazulen
Azulene, 2-phenyl-
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 |
|---|---|---|---|---|---|---|---|
| 1246 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix