TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.028 | 3.665 eV |
| ▸ | S2 | A2 | 0.000 | 4.103 eV |
| ▸ | S3 | A1 | 0.121 | 4.168 eV |
| ▸ | S4 | B2 | 0.000 | 4.617 eV |
| ▸ | S5 | B1 | 0.035 | 4.711 eV |
| ▸ | S6 | B1 | 0.060 | 5.001 eV |
| ▸ | S7 | A1 | 1.567 | 5.128 eV |
| ▸ | S8 | B1 | 0.032 | 5.276 eV |
| ▸ | S9 | A1 | 0.000 | 5.417 eV |
| ▸ | S10 | B1 | 0.175 | 5.559 eV |
| ▸ | S11 | A1 | 0.007 | 5.844 eV |
| ▸ | S12 | B1 | 0.125 | 6.021 eV |
| ▸ | S13 | A1 | 0.168 | 6.193 eV |
| ▸ | S14 | A1 | 0.017 | 6.417 eV |
| ▸ | S15 | A1 | 0.066 | 6.576 eV |
| ▸ | S16 | B1 | 0.001 | 6.647 eV |
| ▸ | S17 | B2 | 0.000 | 6.647 eV |
| ▸ | S18 | A2 | 0.000 | 6.811 eV |
| ▸ | S19 | B2 | 0.000 | 6.840 eV |
| ▸ | S20 | A2 | 0.000 | 6.939 eV |
| ▸ | S21 | B1 | 0.012 | 6.943 eV |
| ▸ | S22 | B1 | 0.055 | 7.014 eV |
| ▸ | S23 | A2 | 0.000 | 7.015 eV |
| ▸ | S24 | A1 | 0.001 | 7.047 eV |
| ▸ | S25 | B1 | 0.032 | 7.199 eV |
| ▸ | S26 | A1 | 1.179 | 7.200 eV |
| ▸ | S27 | A2 | 0.000 | 7.207 eV |
| ▸ | S28 | B2 | 0.000 | 7.287 eV |
| ▸ | S29 | B2 | 0.001 | 7.306 eV |
| ▸ | S30 | A1 | 0.015 | 7.327 eV |
| ▸ | S31 | A2 | 0.000 | 7.432 eV |
| ▸ | S32 | A1 | 0.588 | 7.524 eV |
| ▸ | S33 | A2 | 0.000 | 7.706 eV |
| ▸ | S34 | B1 | 1.002 | 7.795 eV |
| ▸ | S35 | A2 | 0.000 | 7.803 eV |
| ▸ | S36 | B1 | 0.495 | 7.875 eV |
| ▸ | S37 | B2 | 0.000 | 7.883 eV |
| ▸ | S38 | A1 | 0.004 | 7.918 eV |
| ▸ | S39 | A2 | 0.000 | 7.919 eV |
| ▸ | S40 | A2 | 0.000 | 7.939 eV |
| ▸ | S41 | B2 | 0.004 | 7.948 eV |
| ▸ | S42 | B1 | 0.001 | 8.014 eV |
| ▸ | S43 | A2 | 0.000 | 8.030 eV |
| ▸ | S44 | B2 | 0.000 | 8.046 eV |
| ▸ | S45 | B2 | 0.001 | 8.100 eV |
| ▸ | S46 | A1 | 0.003 | 8.129 eV |
| ▸ | S47 | B2 | 0.000 | 8.163 eV |
| ▸ | S48 | B1 | 0.030 | 8.261 eV |
| ▸ | S49 | A1 | 0.140 | 8.322 eV |
| ▸ | S50 | A2 | 0.000 | 8.373 eV |
| ▸ | S51 | B2 | 0.000 | 8.435 eV |
| ▸ | S52 | B2 | 0.005 | 8.461 eV |
| ▸ | S53 | A2 | 0.000 | 8.560 eV |
| ▸ | S54 | A1 | 0.005 | 8.570 eV |
| ▸ | S55 | A2 | 0.000 | 8.577 eV |
| ▸ | S56 | B1 | 0.003 | 8.633 eV |
| ▸ | S57 | B2 | 0.021 | 8.640 eV |
| ▸ | S58 | A2 | 0.000 | 8.641 eV |
| ▸ | S59 | A1 | 0.101 | 8.652 eV |
| ▸ | S60 | A2 | 0.000 | 8.667 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22308.92
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:50:10
Added 2026-09-10 19:44:53
Legacy ID None
System
Full Name 2-Nitropyrene
Short Name 2-nitropyrene
PubChem CID 13090
Formula C16H9NO2
Mass 247.3 u
Point Group C2v
Orientation zx
Aliases
2-Nitro-pyrene
NITROPYRENE, 2-
Pyrene, 2-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 |
|---|---|---|---|---|---|---|---|
| 1243 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix