REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2g | 0 | -0.037 eV | ||
| LUMO+2 | B1u | 0 | -0.069 eV | ||
| LUMO+1 | Au | 0 | -0.425 eV | ||
| LUMO ● | B1u | 0 | -0.594 eV | ||
| HOMO ● | B3g | 2 | -7.125 eV | ||
| HOMO-1 | B2g | 2 | -7.154 eV | ||
| HOMO-2 | Au | 2 | -7.741 eV | ||
| HOMO-3 | B3g | 2 | -8.040 eV | ||
| HOMO-4 | B1u | 2 | -8.413 eV | ||
| HOMO-5 | Au | 2 | -8.913 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31390.32
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:31:50
Added 2026-09-14 09:14:53
Legacy ID None
System
Full Name Heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene
Short Name tetrabenz(a,c,h,j)anthracene
Formula C30H18
Mass 378.5 u
Point Group D2h
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 |
|---|---|---|---|---|---|---|---|
| 2072 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix