REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B | 0 | -1.109 eV | ||
| LUMO+2 | A | 0 | -1.164 eV | ||
| LUMO+1 | B | 0 | -1.197 eV | ||
| LUMO ● | A | 0 | -1.277 eV | ||
| HOMO ● | B | 2 | -6.375 eV | ||
| HOMO-1 | B | 2 | -6.507 eV | ||
| HOMO-2 | A | 2 | -6.509 eV | ||
| HOMO-3 | A | 2 | -6.597 eV | ||
| HOMO-4 | B | 2 | -7.649 eV | ||
| HOMO-5 | B | 2 | -7.913 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -64802.64
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 09:09:20
Added 2026-09-15 07:19:09
Legacy ID None
System
Full Name 1-Heptaphen-1-yloxyheptaphene
Short Name 1-heptaphen-1-yloxyheptaphene
Formula C60H34O
Mass 770.9 u
Point Group C2
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2093 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix