REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2g | 0 | -1.940 eV | ||
| LUMO+2 | B3u | 0 | -2.373 eV | ||
| LUMO+1 | Au | 0 | -2.790 eV | ||
| LUMO ● | B1g | 0 | -4.010 eV | ||
| HOMO ● | Au | 2 | -5.983 eV | ||
| HOMO-1 | B1g | 2 | -7.270 eV | ||
| HOMO-2 | B2g | 2 | -7.761 eV | ||
| HOMO-3 | B3u | 2 | -7.860 eV | ||
| HOMO-4 | B2u | 2 | -7.932 eV | ||
| HOMO-5 | B3g | 2 | -7.933 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -47727.21
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:11:49
Legacy ID None
System
Full Name Terrylene-tetracarboxylic-dianhydride
Short Name TTCDA
Formula C34H12O6
Mass 516.5 u
Point Group D2h
Orientation yx
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
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 276 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 277 | |
| 773 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 898 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1058 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 282 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 283 | |
| 279 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 280 |
Input File
Output File
Coefficients
Serving Binaries