TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.002 | 3.467 eV |
| ▸ | S2 | A' | 0.083 | 3.813 eV |
| ▸ | S3 | A" | 0.000 | 4.106 eV |
| ▸ | S4 | A' | 0.182 | 4.192 eV |
| ▸ | S5 | A' | 0.002 | 4.680 eV |
| ▸ | S6 | A' | 0.004 | 4.702 eV |
| ▸ | S7 | A" | 0.000 | 5.170 eV |
| ▸ | S8 | A" | 0.000 | 5.309 eV |
| ▸ | S9 | A" | 0.000 | 5.409 eV |
| ▸ | S10 | A" | 0.001 | 5.854 eV |
| ▸ | S11 | A' | 2.090 | 5.900 eV |
| ▸ | S12 | A' | 0.040 | 5.934 eV |
| ▸ | S13 | A' | 0.003 | 5.991 eV |
| ▸ | S14 | A" | 0.000 | 6.041 eV |
| ▸ | S15 | A' | 0.265 | 6.097 eV |
| ▸ | S16 | A' | 0.041 | 6.175 eV |
| ▸ | S17 | A' | 0.005 | 6.284 eV |
| ▸ | S18 | A' | 0.029 | 6.355 eV |
| ▸ | S19 | A" | 0.000 | 6.388 eV |
| ▸ | S20 | A" | 0.003 | 6.699 eV |
| ▸ | S21 | A" | 0.000 | 6.774 eV |
| ▸ | S22 | A' | 0.315 | 6.816 eV |
| ▸ | S23 | A" | 0.000 | 6.827 eV |
| ▸ | S24 | A' | 0.012 | 6.950 eV |
| ▸ | S25 | A" | 0.000 | 7.039 eV |
| ▸ | S26 | A' | 0.257 | 7.098 eV |
| ▸ | S27 | A" | 0.001 | 7.202 eV |
| ▸ | S28 | A' | 0.031 | 7.417 eV |
| ▸ | S29 | A' | 0.040 | 7.419 eV |
| ▸ | S30 | A" | 0.124 | 7.623 eV |
| ▸ | S31 | A" | 0.011 | 7.690 eV |
| ▸ | S32 | A" | 0.007 | 7.706 eV |
| ▸ | S33 | A' | 0.238 | 7.752 eV |
| ▸ | S34 | A" | 0.001 | 7.755 eV |
| ▸ | S35 | A" | 0.000 | 7.808 eV |
| ▸ | S36 | A" | 0.000 | 7.897 eV |
| ▸ | S37 | A' | 0.135 | 7.934 eV |
| ▸ | S38 | A' | 0.002 | 7.955 eV |
| ▸ | S39 | A" | 0.001 | 8.008 eV |
| ▸ | S40 | A' | 0.191 | 8.027 eV |
| ▸ | S41 | A' | 0.056 | 8.092 eV |
| ▸ | S42 | A' | 0.008 | 8.127 eV |
| ▸ | S43 | A" | 0.001 | 8.130 eV |
| ▸ | S44 | A" | 0.001 | 8.260 eV |
| ▸ | S45 | A' | 0.002 | 8.362 eV |
| ▸ | S46 | A" | 0.014 | 8.402 eV |
| ▸ | S47 | A' | 0.033 | 8.437 eV |
| ▸ | S48 | A" | 0.000 | 8.467 eV |
| ▸ | S49 | A' | 0.001 | 8.490 eV |
| ▸ | S50 | A' | 0.006 | 8.516 eV |
| ▸ | S51 | A" | 0.004 | 8.555 eV |
| ▸ | S52 | A" | 0.013 | 8.574 eV |
| ▸ | S53 | A' | 0.026 | 8.609 eV |
| ▸ | S54 | A" | 0.001 | 8.610 eV |
| ▸ | S55 | A" | 0.002 | 8.617 eV |
| ▸ | S56 | A' | 0.008 | 8.658 eV |
| ▸ | S57 | A" | 0.069 | 8.660 eV |
| ▸ | S58 | A" | 0.005 | 8.705 eV |
| ▸ | S59 | A" | 0.019 | 8.755 eV |
| ▸ | S60 | A" | 0.004 | 8.794 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21107.53
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:59:04
Added 2026-09-10 19:30:11
Legacy ID None
System
Full Name 1-Nitrophenazine
Short Name 1-nitrophenazine
PubChem CID 160658
Formula C12H7N3O2
Mass 225.2 u
Point Group Cs
Orientation yx
Aliases
nitrophenazine
Phenazine, 1-nitro-
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 |
|---|---|---|---|---|---|---|---|
| 1160 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix