TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.012 | 4.049 eV |
| ▸ | S2 | — | 0.435 | 4.154 eV |
| ▸ | S3 | — | 0.007 | 4.884 eV |
| ▸ | S4 | — | 0.017 | 5.079 eV |
| ▸ | S5 | — | 0.548 | 5.358 eV |
| ▸ | S6 | — | 0.046 | 5.581 eV |
| ▸ | S7 | — | 0.047 | 5.721 eV |
| ▸ | S8 | — | 0.343 | 5.932 eV |
| ▸ | S9 | — | 1.005 | 5.995 eV |
| ▸ | S10 | — | 0.058 | 6.008 eV |
| ▸ | S11 | — | 0.009 | 6.173 eV |
| ▸ | S12 | — | 0.013 | 6.299 eV |
| ▸ | S13 | — | 0.009 | 6.388 eV |
| ▸ | S14 | — | 0.001 | 6.566 eV |
| ▸ | S15 | — | 0.006 | 6.623 eV |
| ▸ | S16 | — | 0.003 | 6.704 eV |
| ▸ | S17 | — | 0.008 | 6.779 eV |
| ▸ | S18 | — | 0.000 | 6.844 eV |
| ▸ | S19 | — | 0.014 | 6.866 eV |
| ▸ | S20 | — | 0.007 | 6.892 eV |
| ▸ | S21 | — | 0.008 | 6.972 eV |
| ▸ | S22 | — | 0.075 | 7.010 eV |
| ▸ | S23 | — | 0.094 | 7.018 eV |
| ▸ | S24 | — | 0.157 | 7.073 eV |
| ▸ | S25 | — | 0.383 | 7.168 eV |
| ▸ | S26 | — | 0.622 | 7.184 eV |
| ▸ | S27 | — | 0.020 | 7.282 eV |
| ▸ | S28 | — | 0.118 | 7.318 eV |
| ▸ | S29 | — | 0.108 | 7.339 eV |
| ▸ | S30 | — | 0.071 | 7.363 eV |
| ▸ | S31 | — | 0.006 | 7.446 eV |
| ▸ | S32 | — | 0.026 | 7.527 eV |
| ▸ | S33 | — | 0.118 | 7.537 eV |
| ▸ | S34 | — | 0.049 | 7.604 eV |
| ▸ | S35 | — | 0.140 | 7.620 eV |
| ▸ | S36 | — | 0.612 | 7.700 eV |
| ▸ | S37 | — | 0.117 | 7.720 eV |
| ▸ | S38 | — | 0.150 | 7.764 eV |
| ▸ | S39 | — | 0.006 | 7.788 eV |
| ▸ | S40 | — | 0.106 | 7.833 eV |
| ▸ | S41 | — | 0.040 | 7.852 eV |
| ▸ | S42 | — | 0.022 | 7.870 eV |
| ▸ | S43 | — | 0.006 | 7.892 eV |
| ▸ | S44 | — | 0.013 | 7.895 eV |
| ▸ | S45 | — | 0.005 | 7.941 eV |
| ▸ | S46 | — | 0.185 | 7.958 eV |
| ▸ | S47 | — | 0.011 | 7.978 eV |
| ▸ | S48 | — | 0.023 | 8.039 eV |
| ▸ | S49 | — | 0.004 | 8.069 eV |
| ▸ | S50 | — | 0.023 | 8.090 eV |
| ▸ | S51 | — | 0.006 | 8.105 eV |
| ▸ | S52 | — | 0.009 | 8.130 eV |
| ▸ | S53 | — | 0.132 | 8.146 eV |
| ▸ | S54 | — | 0.018 | 8.189 eV |
| ▸ | S55 | — | 0.113 | 8.218 eV |
| ▸ | S56 | — | 0.019 | 8.258 eV |
| ▸ | S57 | — | 0.013 | 8.297 eV |
| ▸ | S58 | — | 0.006 | 8.331 eV |
| ▸ | S59 | — | 0.014 | 8.387 eV |
| ▸ | S60 | — | 0.008 | 8.437 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23738.28
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:45:09
Added 2026-09-10 19:20:07
Legacy ID None
System
Full Name 1-Pyren-1-yltetrazole
Short Name 1-Pyren-1-yl-1H-tetrazole
PubChem CID 856007
Formula C17H10N4
Mass 270.3 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1110 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix