TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.002 | 2.645 eV |
| ▸ | S2 | — | 0.002 | 2.645 eV |
| ▸ | S3 | — | 0.000 | 3.146 eV |
| ▸ | S4 | — | 0.000 | 3.236 eV |
| ▸ | S5 | — | 0.000 | 3.359 eV |
| ▸ | S6 | — | 0.000 | 3.770 eV |
| ▸ | S7 | — | 0.000 | 3.770 eV |
| ▸ | S8 | — | 0.000 | 3.886 eV |
| ▸ | S9 | — | 1.996 | 3.967 eV |
| ▸ | S10 | — | 1.990 | 3.968 eV |
| ▸ | S11 | — | 0.348 | 4.681 eV |
| ▸ | S12 | — | 0.347 | 4.682 eV |
| ▸ | S13 | — | 0.000 | 4.841 eV |
| ▸ | S14 | — | 0.000 | 4.842 eV |
| ▸ | S15 | — | 0.000 | 4.956 eV |
| ▸ | S16 | — | 0.000 | 4.993 eV |
| ▸ | S17 | — | 0.000 | 5.002 eV |
| ▸ | S18 | — | 0.001 | 5.022 eV |
| ▸ | S19 | — | 0.003 | 5.040 eV |
| ▸ | S20 | — | 0.004 | 5.040 eV |
| ▸ | S21 | — | 0.000 | 5.056 eV |
| ▸ | S22 | — | 0.000 | 5.057 eV |
| ▸ | S23 | — | 0.000 | 5.074 eV |
| ▸ | S24 | — | 0.000 | 5.162 eV |
| ▸ | S25 | — | 0.185 | 5.244 eV |
| ▸ | S26 | — | 0.186 | 5.245 eV |
| ▸ | S27 | — | 0.004 | 5.274 eV |
| ▸ | S28 | — | 0.003 | 5.294 eV |
| ▸ | S29 | — | 0.002 | 5.296 eV |
| ▸ | S30 | — | 0.002 | 5.346 eV |
| ▸ | S31 | — | 0.000 | 5.350 eV |
| ▸ | S32 | — | 0.001 | 5.407 eV |
| ▸ | S33 | — | 0.069 | 5.422 eV |
| ▸ | S34 | — | 0.074 | 5.424 eV |
| ▸ | S35 | — | 0.010 | 5.445 eV |
| ▸ | S36 | — | 0.003 | 5.445 eV |
| ▸ | S37 | — | 0.002 | 5.449 eV |
| ▸ | S38 | — | 0.001 | 5.451 eV |
| ▸ | S39 | — | 0.001 | 5.455 eV |
| ▸ | S40 | — | 0.000 | 5.498 eV |
| ▸ | S41 | — | 0.001 | 5.501 eV |
| ▸ | S42 | — | 0.001 | 5.501 eV |
| ▸ | S43 | — | 0.003 | 5.525 eV |
| ▸ | S44 | — | 0.003 | 5.533 eV |
| ▸ | S45 | — | 0.000 | 5.578 eV |
| ▸ | S46 | — | 0.000 | 5.578 eV |
| ▸ | S47 | — | 0.002 | 5.584 eV |
| ▸ | S48 | — | 0.000 | 5.588 eV |
| ▸ | S49 | — | 0.037 | 5.617 eV |
| ▸ | S50 | — | 0.020 | 5.618 eV |
| ▸ | S51 | — | 0.042 | 5.622 eV |
| ▸ | S52 | — | 0.004 | 5.632 eV |
| ▸ | S53 | — | 0.020 | 5.639 eV |
| ▸ | S54 | — | 0.000 | 5.657 eV |
| ▸ | S55 | — | 0.007 | 5.699 eV |
| ▸ | S56 | — | 0.007 | 5.701 eV |
| ▸ | S57 | — | 0.063 | 5.733 eV |
| ▸ | S58 | — | 0.062 | 5.733 eV |
| ▸ | S59 | — | 0.001 | 5.735 eV |
| ▸ | S60 | — | 0.000 | 5.744 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -55276.68
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 19:52:28
Added 2026-09-15 11:22:46
Legacy ID None
System
Full Name Platinum(II) 5,10,15,20-tetraphenylporphyrin
Short Name PtTPP
Formula C44H28N4Pt
Mass 807.8 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 |
|---|---|---|---|---|---|---|---|
| 2353 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix