REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A' | 0 | 1.555 eV | ||
| LUMO+2 | A' | 0 | 0.904 eV | ||
| LUMO+1 | A" | 0 | 0.623 eV | ||
| LUMO ● | A" | 0 | -0.374 eV | ||
| HOMO ● | A" | 2 | -5.632 eV | ||
| HOMO-1 | A" | 2 | -6.077 eV | ||
| HOMO-2 | A" | 2 | -7.598 eV | ||
| HOMO-3 | A' | 2 | -9.088 eV | ||
| HOMO-4 | A" | 2 | -9.107 eV | ||
| HOMO-5 | A' | 2 | -9.639 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -9897.29
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 18:46:01
Legacy ID None
System
Full Name Indole
Short Name indole
Formula C8H7N
Mass 117.2 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 582 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 594 | |
| 813 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 1003 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 583 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 595 | |
| 584 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 596 |
Input File
Output File
Coefficients
Serving Binaries