TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.191 | 3.746 eV |
| ▸ | S2 | — | 0.019 | 4.015 eV |
| ▸ | S3 | — | 0.031 | 4.099 eV |
| ▸ | S4 | — | 0.118 | 4.460 eV |
| ▸ | S5 | — | 0.012 | 4.640 eV |
| ▸ | S6 | — | 0.232 | 4.912 eV |
| ▸ | S7 | — | 0.009 | 5.121 eV |
| ▸ | S8 | — | 0.013 | 5.177 eV |
| ▸ | S9 | — | 0.161 | 5.564 eV |
| ▸ | S10 | — | 0.253 | 5.838 eV |
| ▸ | S11 | — | 0.326 | 5.897 eV |
| ▸ | S12 | — | 0.025 | 6.004 eV |
| ▸ | S13 | — | 0.114 | 6.072 eV |
| ▸ | S14 | — | 0.760 | 6.214 eV |
| ▸ | S15 | — | 0.449 | 6.346 eV |
| ▸ | S16 | — | 0.003 | 6.440 eV |
| ▸ | S17 | — | 0.147 | 6.573 eV |
| ▸ | S18 | — | 0.047 | 6.638 eV |
| ▸ | S19 | — | 0.112 | 6.788 eV |
| ▸ | S20 | — | 0.001 | 6.800 eV |
| ▸ | S21 | — | 0.079 | 6.906 eV |
| ▸ | S22 | — | 0.009 | 6.975 eV |
| ▸ | S23 | — | 0.001 | 7.045 eV |
| ▸ | S24 | — | 0.034 | 7.153 eV |
| ▸ | S25 | — | 0.159 | 7.175 eV |
| ▸ | S26 | — | 0.172 | 7.240 eV |
| ▸ | S27 | — | 0.105 | 7.310 eV |
| ▸ | S28 | — | 0.003 | 7.343 eV |
| ▸ | S29 | — | 0.229 | 7.440 eV |
| ▸ | S30 | — | 0.022 | 7.478 eV |
| ▸ | S31 | — | 0.004 | 7.538 eV |
| ▸ | S32 | — | 0.262 | 7.541 eV |
| ▸ | S33 | — | 0.007 | 7.578 eV |
| ▸ | S34 | — | 0.106 | 7.661 eV |
| ▸ | S35 | — | 0.183 | 7.756 eV |
| ▸ | S36 | — | 0.012 | 7.790 eV |
| ▸ | S37 | — | 0.013 | 7.842 eV |
| ▸ | S38 | — | 0.189 | 7.853 eV |
| ▸ | S39 | — | 0.003 | 7.891 eV |
| ▸ | S40 | — | 0.303 | 7.908 eV |
| ▸ | S41 | — | 0.108 | 7.934 eV |
| ▸ | S42 | — | 0.064 | 7.956 eV |
| ▸ | S43 | — | 0.201 | 8.009 eV |
| ▸ | S44 | — | 0.013 | 8.012 eV |
| ▸ | S45 | — | 0.370 | 8.044 eV |
| ▸ | S46 | — | 0.004 | 8.134 eV |
| ▸ | S47 | — | 0.010 | 8.149 eV |
| ▸ | S48 | — | 0.013 | 8.188 eV |
| ▸ | S49 | — | 0.010 | 8.199 eV |
| ▸ | S50 | — | 0.017 | 8.228 eV |
| ▸ | S51 | — | 0.016 | 8.328 eV |
| ▸ | S52 | — | 0.010 | 8.338 eV |
| ▸ | S53 | — | 0.006 | 8.387 eV |
| ▸ | S54 | — | 0.041 | 8.433 eV |
| ▸ | S55 | — | 0.081 | 8.456 eV |
| ▸ | S56 | — | 0.090 | 8.519 eV |
| ▸ | S57 | — | 0.146 | 8.530 eV |
| ▸ | S58 | — | 0.004 | 8.550 eV |
| ▸ | S59 | — | 0.011 | 8.569 eV |
| ▸ | S60 | — | 0.020 | 8.650 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22308.74
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:56:06
Added 2026-09-10 20:05:16
Legacy ID None
System
Full Name 4-Nitropyrene
Short Name 4-nitropyrene
PubChem CID 62134
Formula C16H9NO2
Mass 247.3 u
Point Group C1
Orientation xy
Aliases
NITROPYRENE, 4-
Pyrene, 4-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 |
|---|---|---|---|---|---|---|---|
| 1353 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix