REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | None | 0 | 1.468 eV | ||
| LUMO+2 | None | 0 | 1.309 eV | ||
| LUMO+1 | None | 0 | 0.871 eV | ||
| LUMO ● | None | 0 | 0.608 eV | ||
| HOMO ● | None | 2 | -6.754 eV | ||
| HOMO-1 | None | 2 | -6.827 eV | ||
| HOMO-2 | None | 2 | -8.671 eV | ||
| HOMO-3 | None | 2 | -8.769 eV | ||
| HOMO-4 | None | 2 | -8.962 eV | ||
| HOMO-5 | None | 2 | -9.601 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -8493.05
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-28 19:25:22
Added 2026-08-04 08:30:53
Legacy ID None
System
Full Name Cyclooctyne
Short Name cyclooctyne
Formula C8H12
Mass 108.2 u
Point Group
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 |
|---|---|---|---|---|---|---|---|
| 557 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 568 | |
| 814 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 1004 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries