REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Ag | 0 | -2.728 eV | ||
| LUMO+2 | B1u | 0 | -4.698 eV | ||
| LUMO+1 | B2g | 0 | -5.491 eV | ||
| LUMO ● | B3g | 0 | -6.561 eV | ||
| HOMO ● | Au | 1 | -11.487 eV | ||
| HOMO-1 | B1u | 1 | -11.750 eV | ||
| HOMO-2 | B2g | 1 | -13.253 eV | ||
| HOMO-3 | Ag | 1 | -14.034 eV | ||
| HOMO-4 | B3g | 1 | -14.253 eV | ||
| HOMO-5 | B1g | 1 | -14.348 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 1.0
Spin 0.5
Total Energy [eV] -10489.64
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-04 10:03:56
Legacy ID None
System
Full Name Naphthalene
Short Name 2A
Formula C10H8
Mass 128.2 u
Point Group D2h
Orientation xy
Further Reading
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 |
|---|---|---|---|---|---|---|---|
| 15 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 8 | |
| 163 | 6-31G* | NWChem | -1.0 | 0.5 | 162 | ||
| 399 | 6-31G* | NWChem | 0.0 | 0.0 | 405 | ||
| 400 | 6-31G* | NWChem | 1.0 | 0.5 | 410 | ||
| 401 | 6-31G* | NWChem | -1.0 | 0.5 | 411 | ||
| 505 | 6-31G* | NWChem | 0.0 | 1.0 | 516 | ||
| 728 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 730 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 858 | cc-pVTZ | Orca | 1.0 | 0.5 | |||
| 861 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 97 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 95 | |
| 138 | OT-RSH | 6-31G* | NWChem | 0.0 | 0.0 | 136 | |
| 402 | 6-31G* | NWChem | 0.0 | 0.0 | 412 | ||
| 403 | 6-31G* | NWChem | 1.0 | 0.5 | 413 | ||
| 404 | 6-31G* | NWChem | -1.0 | 0.5 | 414 | ||
| 56 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 53 | |
| 591 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 604 | |
| 631 | 6-31G* | NWChem | 0.0 | 0.0 | 645 |
Input File
Output File
Coefficients
Serving Binaries