TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.261 | 2.882 eV |
| ▸ | S2 | — | 0.029 | 3.232 eV |
| ▸ | S3 | — | 0.003 | 3.864 eV |
| ▸ | S4 | — | 0.194 | 4.298 eV |
| ▸ | S5 | — | 0.112 | 4.447 eV |
| ▸ | S6 | — | 0.001 | 4.622 eV |
| ▸ | S7 | — | 0.618 | 4.811 eV |
| ▸ | S8 | — | 0.330 | 5.088 eV |
| ▸ | S9 | — | 0.176 | 5.305 eV |
| ▸ | S10 | — | 0.180 | 5.634 eV |
| ▸ | S11 | — | 0.022 | 5.676 eV |
| ▸ | S12 | — | 0.135 | 5.877 eV |
| ▸ | S13 | — | 0.339 | 6.047 eV |
| ▸ | S14 | — | 0.174 | 6.078 eV |
| ▸ | S15 | — | 0.004 | 6.118 eV |
| ▸ | S16 | — | 0.021 | 6.159 eV |
| ▸ | S17 | — | 0.125 | 6.287 eV |
| ▸ | S18 | — | 0.311 | 6.512 eV |
| ▸ | S19 | — | 0.239 | 6.535 eV |
| ▸ | S20 | — | 0.018 | 6.623 eV |
| ▸ | S21 | — | 0.002 | 6.702 eV |
| ▸ | S22 | — | 0.006 | 6.828 eV |
| ▸ | S23 | — | 0.021 | 6.872 eV |
| ▸ | S24 | — | 0.057 | 6.887 eV |
| ▸ | S25 | — | 0.108 | 6.910 eV |
| ▸ | S26 | — | 0.019 | 6.923 eV |
| ▸ | S27 | — | 0.002 | 6.964 eV |
| ▸ | S28 | — | 0.044 | 7.065 eV |
| ▸ | S29 | — | 0.003 | 7.099 eV |
| ▸ | S30 | — | 0.000 | 7.146 eV |
| ▸ | S31 | — | 0.017 | 7.174 eV |
| ▸ | S32 | — | 0.284 | 7.202 eV |
| ▸ | S33 | — | 0.004 | 7.264 eV |
| ▸ | S34 | — | 0.049 | 7.338 eV |
| ▸ | S35 | — | 0.007 | 7.388 eV |
| ▸ | S36 | — | 0.022 | 7.395 eV |
| ▸ | S37 | — | 0.022 | 7.424 eV |
| ▸ | S38 | — | 0.054 | 7.447 eV |
| ▸ | S39 | — | 0.099 | 7.508 eV |
| ▸ | S40 | — | 0.033 | 7.532 eV |
| ▸ | S41 | — | 0.020 | 7.538 eV |
| ▸ | S42 | — | 0.005 | 7.665 eV |
| ▸ | S43 | — | 0.065 | 7.684 eV |
| ▸ | S44 | — | 0.083 | 7.703 eV |
| ▸ | S45 | — | 0.080 | 7.736 eV |
| ▸ | S46 | — | 0.014 | 7.767 eV |
| ▸ | S47 | — | 0.025 | 7.778 eV |
| ▸ | S48 | — | 0.069 | 7.847 eV |
| ▸ | S49 | — | 0.045 | 7.889 eV |
| ▸ | S50 | — | 0.208 | 7.898 eV |
| ▸ | S51 | — | 0.010 | 7.921 eV |
| ▸ | S52 | — | 0.139 | 7.955 eV |
| ▸ | S53 | — | 0.040 | 8.044 eV |
| ▸ | S54 | — | 0.075 | 8.050 eV |
| ▸ | S55 | — | 0.059 | 8.090 eV |
| ▸ | S56 | — | 0.052 | 8.117 eV |
| ▸ | S57 | — | 0.027 | 8.154 eV |
| ▸ | S58 | — | 0.077 | 8.168 eV |
| ▸ | S59 | — | 0.108 | 8.194 eV |
| ▸ | S60 | — | 0.370 | 8.261 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23875.44
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:19:19
Added 2026-09-10 20:52:26
Legacy ID None
System
Full Name 4-(9H-carbazol-3-ylimino)cyclohexa-2,5-dien-1-one
Short Name Vat Blue 43
PubChem CID 73995
Formula C18H12N2O
Mass 272.3 u
Point Group C1
Orientation xy
Aliases
4-[(9H-CARBAZOL-3-YL)IMINO]CYCLOHEXA-2,5-DIEN-1-ONE
C.I. Vat Blue 43
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 |
|---|---|---|---|---|---|---|---|
| 1549 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix