TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1u | 0.094 | 2.697 eV |
| ▸ | S2 | B2u | 0.003 | 3.033 eV |
| ▸ | S3 | B1g | 0.000 | 3.035 eV |
| ▸ | S4 | B3u | 0.538 | 3.514 eV |
| ▸ | S5 | B2g | 0.000 | 3.762 eV |
| ▸ | S6 | B2g | 0.000 | 4.075 eV |
| ▸ | S7 | B1u | 0.007 | 4.309 eV |
| ▸ | S8 | B3g | 0.000 | 4.743 eV |
| ▸ | S9 | Au | 0.000 | 4.780 eV |
| ▸ | S10 | Ag | 0.000 | 4.932 eV |
| ▸ | S11 | B3u | 4.497 | 5.145 eV |
| ▸ | S12 | B2u | 0.002 | 5.180 eV |
| ▸ | S13 | B1g | 0.000 | 5.189 eV |
| ▸ | S14 | Au | 0.000 | 5.480 eV |
| ▸ | S15 | B3g | 0.000 | 5.488 eV |
| ▸ | S16 | Ag | 0.000 | 5.647 eV |
| ▸ | S17 | B1u | 0.021 | 5.681 eV |
| ▸ | S18 | B1u | 0.005 | 6.006 eV |
| ▸ | S19 | B2g | 0.000 | 6.055 eV |
| ▸ | S20 | B1u | 0.002 | 6.068 eV |
| ▸ | S21 | B3u | 0.004 | 6.102 eV |
| ▸ | S22 | B2g | 0.000 | 6.124 eV |
| ▸ | S23 | Au | 0.000 | 6.377 eV |
| ▸ | S24 | B2u | 0.007 | 6.412 eV |
| ▸ | S25 | B1g | 0.000 | 6.433 eV |
| ▸ | S26 | B1u | 0.405 | 6.538 eV |
| ▸ | S27 | Ag | 0.000 | 6.603 eV |
| ▸ | S28 | B2u | 0.001 | 6.650 eV |
| ▸ | S29 | B1g | 0.000 | 6.741 eV |
| ▸ | S30 | B2g | 0.000 | 6.770 eV |
| ▸ | S31 | Ag | 0.000 | 6.833 eV |
| ▸ | S32 | B3g | 0.000 | 6.853 eV |
| ▸ | S33 | B3u | 0.038 | 6.880 eV |
| ▸ | S34 | Au | 0.000 | 6.999 eV |
| ▸ | S35 | B3g | 0.000 | 7.011 eV |
| ▸ | S36 | B1u | 0.021 | 7.087 eV |
| ▸ | S37 | B2u | 0.003 | 7.121 eV |
| ▸ | S38 | B1g | 0.000 | 7.150 eV |
| ▸ | S39 | B3u | 0.052 | 7.210 eV |
| ▸ | S40 | B2g | 0.000 | 7.219 eV |
| ▸ | S41 | Ag | 0.000 | 7.241 eV |
| ▸ | S42 | B3g | 0.000 | 7.301 eV |
| ▸ | S43 | B3u | 0.083 | 7.303 eV |
| ▸ | S44 | B1g | 0.000 | 7.348 eV |
| ▸ | S45 | B2u | 0.001 | 7.367 eV |
| ▸ | S46 | B3g | 0.000 | 7.377 eV |
| ▸ | S47 | Au | 0.000 | 7.382 eV |
| ▸ | S48 | Ag | 0.000 | 7.428 eV |
| ▸ | S49 | B1u | 0.270 | 7.575 eV |
| ▸ | S50 | B2u | 0.004 | 7.585 eV |
| ▸ | S51 | B3u | 0.014 | 7.596 eV |
| ▸ | S52 | Au | 0.000 | 7.672 eV |
| ▸ | S53 | B3g | 0.000 | 7.724 eV |
| ▸ | S54 | B2g | 0.000 | 7.747 eV |
| ▸ | S55 | B2u | 0.012 | 7.761 eV |
| ▸ | S56 | Au | 0.000 | 7.804 eV |
| ▸ | S57 | B2g | 0.000 | 7.819 eV |
| ▸ | S58 | Au | 0.000 | 7.904 eV |
| ▸ | S59 | B2g | 0.000 | 7.972 eV |
| ▸ | S60 | B1g | 0.000 | 8.017 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24775.61
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:24:11
Added 2026-09-10 21:08:43
Legacy ID None
System
Full Name Quinoxalino[2,3-b]phenazine
Short Name TAP
PubChem CID 14489462
Formula C18H10N4
Mass 282.3 u
Point Group D2h
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 1624 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix