TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.001 | 4.085 eV |
| ▸ | S2 | B3u | 0.351 | 4.246 eV |
| ▸ | S3 | B1g | 0.000 | 4.835 eV |
| ▸ | S4 | B1g | 0.000 | 5.223 eV |
| ▸ | S5 | B2u | 0.512 | 5.402 eV |
| ▸ | S6 | Ag | 0.000 | 5.637 eV |
| ▸ | S7 | Ag | 0.000 | 5.895 eV |
| ▸ | S8 | B3u | 1.410 | 6.028 eV |
| ▸ | S9 | B1g | 0.000 | 6.051 eV |
| ▸ | S10 | Ag | 0.000 | 6.288 eV |
| ▸ | S11 | B1u | 0.000 | 6.639 eV |
| ▸ | S12 | Ag | 0.000 | 6.689 eV |
| ▸ | S13 | B3g | 0.000 | 6.805 eV |
| ▸ | S14 | B2u | 0.001 | 6.876 eV |
| ▸ | S15 | Au | 0.000 | 6.877 eV |
| ▸ | S16 | B1g | 0.000 | 6.987 eV |
| ▸ | S17 | B1u | 0.000 | 7.084 eV |
| ▸ | S18 | Au | 0.000 | 7.104 eV |
| ▸ | S19 | B3u | 1.632 | 7.212 eV |
| ▸ | S20 | B1g | 0.000 | 7.300 eV |
| ▸ | S21 | Au | 0.000 | 7.364 eV |
| ▸ | S22 | B3g | 0.000 | 7.620 eV |
| ▸ | S23 | B1u | 0.001 | 7.625 eV |
| ▸ | S24 | B2g | 0.000 | 7.658 eV |
| ▸ | S25 | B3g | 0.000 | 7.675 eV |
| ▸ | S26 | B1g | 0.000 | 7.723 eV |
| ▸ | S27 | B2u | 1.574 | 7.802 eV |
| ▸ | S28 | B2g | 0.000 | 7.819 eV |
| ▸ | S29 | B2g | 0.000 | 7.825 eV |
| ▸ | S30 | B3u | 0.013 | 7.845 eV |
| ▸ | S31 | B1u | 0.011 | 7.885 eV |
| ▸ | S32 | B3g | 0.000 | 7.937 eV |
| ▸ | S33 | Ag | 0.000 | 7.951 eV |
| ▸ | S34 | Au | 0.000 | 8.074 eV |
| ▸ | S35 | B2g | 0.000 | 8.074 eV |
| ▸ | S36 | B3g | 0.000 | 8.086 eV |
| ▸ | S37 | B3u | 0.010 | 8.114 eV |
| ▸ | S38 | B3u | 0.148 | 8.245 eV |
| ▸ | S39 | Ag | 0.000 | 8.269 eV |
| ▸ | S40 | Au | 0.000 | 8.276 eV |
| ▸ | S41 | B1u | 0.016 | 8.294 eV |
| ▸ | S42 | B2u | 0.041 | 8.450 eV |
| ▸ | S43 | B3g | 0.000 | 8.510 eV |
| ▸ | S44 | B2g | 0.000 | 8.542 eV |
| ▸ | S45 | B3u | 0.140 | 8.562 eV |
| ▸ | S46 | B2g | 0.000 | 8.571 eV |
| ▸ | S47 | B1u | 0.006 | 8.593 eV |
| ▸ | S48 | Au | 0.000 | 8.702 eV |
| ▸ | S49 | B3g | 0.000 | 8.743 eV |
| ▸ | S50 | B1u | 0.001 | 8.827 eV |
| ▸ | S51 | B2u | 0.018 | 8.830 eV |
| ▸ | S52 | B3g | 0.000 | 8.836 eV |
| ▸ | S53 | B2g | 0.000 | 8.872 eV |
| ▸ | S54 | B3g | 0.000 | 8.884 eV |
| ▸ | S55 | B2g | 0.000 | 8.891 eV |
| ▸ | S56 | B2u | 0.185 | 8.950 eV |
| ▸ | S57 | B2g | 0.000 | 8.976 eV |
| ▸ | S58 | B1u | 0.005 | 8.997 eV |
| ▸ | S59 | B3u | 0.057 | 8.997 eV |
| ▸ | S60 | B3g | 0.000 | 9.008 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -16743.09
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:18:14
Added 2026-09-10 21:39:06
Legacy ID None
System
Full Name Pyrene
Short Name pyrene
PubChem CID 31423
Formula C16H10
Mass 202.3 u
Point Group D2h
Orientation xy
Aliases
.beta.-Pyrene
Benzo[def]phenanthrene
beta-Pyrene
Pyren
Pyren(GERMAN)
{Benzo[def]phenanthrene}
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 |
|---|---|---|---|---|---|---|---|
| 559 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 570 | |
| 761 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 986 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1741 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 612 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 625 | |
| 651 | 6-31G* | NWChem | 0.0 | 0.0 | 666 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix