REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | 2.409 eV | ||
| LUMO+2 | A | 0 | 1.657 eV | ||
| LUMO+1 | A | 0 | 0.583 eV | ||
| LUMO ● | A | 0 | -0.188 eV | ||
| HOMO ● | A | 2 | -7.411 eV | ||
| HOMO-1 | A | 2 | -8.189 eV | ||
| HOMO-2 | A | 2 | -9.550 eV | ||
| HOMO-3 | A | 2 | -10.778 eV | ||
| HOMO-4 | A | 2 | -10.847 eV | ||
| HOMO-5 | A | 2 | -11.029 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -10489.79
Code Orca 6.1.0
Author Christian Kern
Date 2025-06-10 16:02:51
Added 2026-08-12 10:52:59
Legacy ID None
System
Full Name Naphthalene
Short Name 2A
Formula C10H8
Mass 128.2 u
Point Group D2h
Orientation yx
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
Transition Matrix