REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B | 0 | 0.883 eV | ||
| LUMO+2 | B | 0 | 0.569 eV | ||
| LUMO+1 | A | 0 | -0.106 eV | ||
| LUMO ● | B | 0 | -0.780 eV | ||
| HOMO ● | A | 2 | -6.498 eV | ||
| HOMO-1 | B | 2 | -7.268 eV | ||
| HOMO-2 | A | 2 | -8.291 eV | ||
| HOMO-3 | A | 2 | -8.473 eV | ||
| HOMO-4 | B | 2 | -8.566 eV | ||
| HOMO-5 | B | 2 | -9.679 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25104.63
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 21:20:57
Legacy ID None
System
Full Name 1,2-Dihydrocoronene
Short Name dihydrocoronene
Formula C24H14
Mass 302.4 u
Point Group C2
Orientation xz
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1670 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix