TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.082 | 3.038 eV |
| ▸ | S2 | B1 | 0.002 | 3.249 eV |
| ▸ | S3 | A1 | 0.195 | 3.797 eV |
| ▸ | S4 | B2 | 0.006 | 4.210 eV |
| ▸ | S5 | B2 | 0.023 | 4.932 eV |
| ▸ | S6 | A2 | 0.000 | 4.967 eV |
| ▸ | S7 | A1 | 1.812 | 5.205 eV |
| ▸ | S8 | B2 | 0.000 | 5.412 eV |
| ▸ | S9 | A2 | 0.000 | 5.442 eV |
| ▸ | S10 | A1 | 1.965 | 5.582 eV |
| ▸ | S11 | B1 | 0.000 | 5.877 eV |
| ▸ | S12 | B2 | 0.002 | 6.008 eV |
| ▸ | S13 | B2 | 0.005 | 6.086 eV |
| ▸ | S14 | A1 | 0.082 | 6.250 eV |
| ▸ | S15 | B2 | 0.128 | 6.323 eV |
| ▸ | S16 | B1 | 0.000 | 6.330 eV |
| ▸ | S17 | A2 | 0.000 | 6.475 eV |
| ▸ | S18 | B1 | 0.005 | 6.523 eV |
| ▸ | S19 | A1 | 0.036 | 6.596 eV |
| ▸ | S20 | A1 | 0.004 | 6.910 eV |
| ▸ | S21 | B2 | 0.198 | 6.915 eV |
| ▸ | S22 | B1 | 0.000 | 6.917 eV |
| ▸ | S23 | A2 | 0.000 | 6.936 eV |
| ▸ | S24 | A1 | 0.102 | 7.098 eV |
| ▸ | S25 | B1 | 0.000 | 7.142 eV |
| ▸ | S26 | A2 | 0.000 | 7.224 eV |
| ▸ | S27 | B2 | 0.214 | 7.292 eV |
| ▸ | S28 | A1 | 0.033 | 7.311 eV |
| ▸ | S29 | B1 | 0.000 | 7.324 eV |
| ▸ | S30 | A2 | 0.000 | 7.355 eV |
| ▸ | S31 | B2 | 0.007 | 7.387 eV |
| ▸ | S32 | A2 | 0.000 | 7.440 eV |
| ▸ | S33 | A1 | 0.000 | 7.477 eV |
| ▸ | S34 | B2 | 0.094 | 7.636 eV |
| ▸ | S35 | A2 | 0.000 | 7.728 eV |
| ▸ | S36 | B1 | 0.008 | 7.742 eV |
| ▸ | S37 | A2 | 0.000 | 7.823 eV |
| ▸ | S38 | A2 | 0.000 | 7.834 eV |
| ▸ | S39 | B1 | 0.000 | 7.871 eV |
| ▸ | S40 | B2 | 0.042 | 7.932 eV |
| ▸ | S41 | A1 | 0.000 | 7.935 eV |
| ▸ | S42 | B1 | 0.017 | 7.981 eV |
| ▸ | S43 | B2 | 0.043 | 8.131 eV |
| ▸ | S44 | A2 | 0.000 | 8.159 eV |
| ▸ | S45 | B1 | 0.003 | 8.173 eV |
| ▸ | S46 | A1 | 0.006 | 8.196 eV |
| ▸ | S47 | B2 | 0.021 | 8.218 eV |
| ▸ | S48 | B1 | 0.000 | 8.220 eV |
| ▸ | S49 | A2 | 0.000 | 8.305 eV |
| ▸ | S50 | A1 | 0.000 | 8.381 eV |
| ▸ | S51 | A2 | 0.000 | 8.395 eV |
| ▸ | S52 | A1 | 0.013 | 8.420 eV |
| ▸ | S53 | B1 | 0.000 | 8.442 eV |
| ▸ | S54 | B1 | 0.000 | 8.448 eV |
| ▸ | S55 | B1 | 0.000 | 8.509 eV |
| ▸ | S56 | A2 | 0.000 | 8.530 eV |
| ▸ | S57 | B1 | 0.000 | 8.532 eV |
| ▸ | S58 | B1 | 0.001 | 8.564 eV |
| ▸ | S59 | A2 | 0.000 | 8.604 eV |
| ▸ | S60 | A2 | 0.000 | 8.629 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19722.17
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:21:52
Added 2026-09-10 20:24:53
Legacy ID None
System
Full Name Benzo[b]phenazine
Short Name Benzo(B)Phenazine
PubChem CID 96896
Formula C16H10N2
Mass 230.3 u
Point Group C2v
Orientation zy
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 |
|---|---|---|---|---|---|---|---|
| 1446 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix