TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.004 | 2.183 eV |
| ▸ | S2 | B1 | 0.080 | 2.469 eV |
| ▸ | S3 | A1 | 0.002 | 3.509 eV |
| ▸ | S4 | B1 | 0.013 | 3.703 eV |
| ▸ | S5 | A2 | 0.000 | 3.740 eV |
| ▸ | S6 | B1 | 0.029 | 4.102 eV |
| ▸ | S7 | A2 | 0.000 | 4.134 eV |
| ▸ | S8 | B2 | 0.004 | 4.474 eV |
| ▸ | S9 | A1 | 2.339 | 4.788 eV |
| ▸ | S10 | B1 | 0.003 | 4.831 eV |
| ▸ | S11 | A1 | 2.083 | 4.912 eV |
| ▸ | S12 | B1 | 0.003 | 5.173 eV |
| ▸ | S13 | B1 | 0.003 | 5.467 eV |
| ▸ | S14 | B1 | 0.007 | 5.581 eV |
| ▸ | S15 | B1 | 0.001 | 5.737 eV |
| ▸ | S16 | A2 | 0.000 | 5.841 eV |
| ▸ | S17 | B2 | 0.011 | 5.841 eV |
| ▸ | S18 | A1 | 0.005 | 5.888 eV |
| ▸ | S19 | B2 | 0.000 | 5.907 eV |
| ▸ | S20 | A1 | 0.511 | 5.974 eV |
| ▸ | S21 | B2 | 0.001 | 5.984 eV |
| ▸ | S22 | B1 | 0.146 | 6.126 eV |
| ▸ | S23 | A1 | 0.148 | 6.145 eV |
| ▸ | S24 | B1 | 0.063 | 6.153 eV |
| ▸ | S25 | A2 | 0.000 | 6.226 eV |
| ▸ | S26 | B2 | 0.000 | 6.378 eV |
| ▸ | S27 | B2 | 0.000 | 6.431 eV |
| ▸ | S28 | A2 | 0.000 | 6.528 eV |
| ▸ | S29 | A1 | 0.033 | 6.603 eV |
| ▸ | S30 | B1 | 0.025 | 6.638 eV |
| ▸ | S31 | A2 | 0.000 | 6.700 eV |
| ▸ | S32 | B2 | 0.000 | 6.737 eV |
| ▸ | S33 | A2 | 0.000 | 6.789 eV |
| ▸ | S34 | A2 | 0.000 | 6.907 eV |
| ▸ | S35 | A1 | 0.001 | 6.992 eV |
| ▸ | S36 | B2 | 0.000 | 7.089 eV |
| ▸ | S37 | A1 | 0.016 | 7.101 eV |
| ▸ | S38 | B1 | 0.004 | 7.134 eV |
| ▸ | S39 | A1 | 0.003 | 7.170 eV |
| ▸ | S40 | B2 | 0.000 | 7.277 eV |
| ▸ | S41 | B1 | 0.131 | 7.282 eV |
| ▸ | S42 | B2 | 0.000 | 7.303 eV |
| ▸ | S43 | A2 | 0.000 | 7.387 eV |
| ▸ | S44 | A2 | 0.000 | 7.407 eV |
| ▸ | S45 | B1 | 0.028 | 7.447 eV |
| ▸ | S46 | A2 | 0.000 | 7.448 eV |
| ▸ | S47 | B1 | 0.132 | 7.511 eV |
| ▸ | S48 | A1 | 0.000 | 7.530 eV |
| ▸ | S49 | A1 | 0.013 | 7.575 eV |
| ▸ | S50 | B1 | 0.003 | 7.609 eV |
| ▸ | S51 | A2 | 0.000 | 7.717 eV |
| ▸ | S52 | A1 | 0.088 | 7.735 eV |
| ▸ | S53 | B2 | 0.001 | 7.762 eV |
| ▸ | S54 | B1 | 0.027 | 7.764 eV |
| ▸ | S55 | B1 | 0.027 | 7.787 eV |
| ▸ | S56 | B2 | 0.002 | 7.849 eV |
| ▸ | S57 | A1 | 0.001 | 7.861 eV |
| ▸ | S58 | A2 | 0.000 | 7.863 eV |
| ▸ | S59 | A1 | 0.005 | 7.865 eV |
| ▸ | S60 | B2 | 0.000 | 7.876 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24773.20
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:31:43
Added 2026-09-10 20:54:50
Legacy ID None
System
Full Name Anthra[2,3-g][1,2,3,4]benzotetrazine
Short Name anthra[2,3-g][1,2,3,4]benzotetrazine
PubChem CID 87610459
Formula C18H10N4
Mass 282.3 u
Point Group C2v
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 1559 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix