TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.006 | 4.047 eV |
| ▸ | S2 | — | 0.405 | 4.168 eV |
| ▸ | S3 | — | 0.001 | 4.779 eV |
| ▸ | S4 | — | 0.004 | 5.203 eV |
| ▸ | S5 | — | 0.532 | 5.350 eV |
| ▸ | S6 | — | 0.002 | 5.610 eV |
| ▸ | S7 | — | 0.013 | 5.863 eV |
| ▸ | S8 | — | 1.208 | 5.959 eV |
| ▸ | S9 | — | 0.157 | 6.015 eV |
| ▸ | S10 | — | 0.065 | 6.172 eV |
| ▸ | S11 | — | 0.001 | 6.568 eV |
| ▸ | S12 | — | 0.000 | 6.655 eV |
| ▸ | S13 | — | 0.003 | 6.670 eV |
| ▸ | S14 | — | 0.005 | 6.836 eV |
| ▸ | S15 | — | 0.015 | 6.837 eV |
| ▸ | S16 | — | 0.000 | 6.882 eV |
| ▸ | S17 | — | 0.000 | 6.949 eV |
| ▸ | S18 | — | 0.013 | 7.004 eV |
| ▸ | S19 | — | 1.111 | 7.162 eV |
| ▸ | S20 | — | 0.374 | 7.184 eV |
| ▸ | S21 | — | 0.000 | 7.291 eV |
| ▸ | S22 | — | 0.013 | 7.398 eV |
| ▸ | S23 | — | 0.019 | 7.423 eV |
| ▸ | S24 | — | 0.023 | 7.537 eV |
| ▸ | S25 | — | 0.008 | 7.581 eV |
| ▸ | S26 | — | 0.007 | 7.585 eV |
| ▸ | S27 | — | 0.049 | 7.674 eV |
| ▸ | S28 | — | 0.025 | 7.690 eV |
| ▸ | S29 | — | 1.000 | 7.722 eV |
| ▸ | S30 | — | 0.104 | 7.762 eV |
| ▸ | S31 | — | 0.059 | 7.792 eV |
| ▸ | S32 | — | 0.023 | 7.839 eV |
| ▸ | S33 | — | 0.196 | 7.849 eV |
| ▸ | S34 | — | 0.057 | 7.863 eV |
| ▸ | S35 | — | 0.003 | 7.959 eV |
| ▸ | S36 | — | 0.050 | 8.024 eV |
| ▸ | S37 | — | 0.004 | 8.032 eV |
| ▸ | S38 | — | 0.001 | 8.042 eV |
| ▸ | S39 | — | 0.081 | 8.072 eV |
| ▸ | S40 | — | 0.012 | 8.145 eV |
| ▸ | S41 | — | 0.154 | 8.169 eV |
| ▸ | S42 | — | 0.027 | 8.180 eV |
| ▸ | S43 | — | 0.001 | 8.283 eV |
| ▸ | S44 | — | 0.003 | 8.308 eV |
| ▸ | S45 | — | 0.032 | 8.375 eV |
| ▸ | S46 | — | 0.005 | 8.416 eV |
| ▸ | S47 | — | 0.007 | 8.427 eV |
| ▸ | S48 | — | 0.002 | 8.471 eV |
| ▸ | S49 | — | 0.038 | 8.505 eV |
| ▸ | S50 | — | 0.041 | 8.531 eV |
| ▸ | S51 | — | 0.021 | 8.558 eV |
| ▸ | S52 | — | 0.005 | 8.586 eV |
| ▸ | S53 | — | 0.021 | 8.660 eV |
| ▸ | S54 | — | 0.074 | 8.685 eV |
| ▸ | S55 | — | 0.003 | 8.728 eV |
| ▸ | S56 | — | 0.043 | 8.753 eV |
| ▸ | S57 | — | 0.004 | 8.763 eV |
| ▸ | S58 | — | 0.006 | 8.826 eV |
| ▸ | S59 | — | 0.002 | 8.834 eV |
| ▸ | S60 | — | 0.018 | 8.895 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18882.20
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:31:13
Added 2026-09-10 19:24:24
Legacy ID None
System
Full Name 1-Ethylpyrene
Short Name 1-ethylpyrene
PubChem CID 180541
Formula C18H14
Mass 230.3 u
Point Group C1
Orientation xy
Aliases
1-ethyl pyrene
3-ETHYLPYRENE
Ethylpyrene
Pyrene, 1-ethyl-
Pyrene, ethyl-
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 |
|---|---|---|---|---|---|---|---|
| 1131 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix