REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | 0.357 eV | ||
| LUMO+2 | A2 | 0 | -0.457 eV | ||
| LUMO+1 | B2 | 0 | -0.955 eV | ||
| LUMO ● | B2 | 0 | -1.400 eV | ||
| HOMO ● | A2 | 2 | -5.116 eV | ||
| HOMO-1 | B2 | 2 | -5.752 eV | ||
| HOMO-2 | A2 | 2 | -5.948 eV | ||
| HOMO-3 | B2 | 2 | -6.721 eV | ||
| HOMO-4 | A1 | 2 | -7.686 eV | ||
| HOMO-5 | B1 | 2 | -7.690 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -13626.42
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:17:20
Added 2026-07-23 15:45:11
Legacy ID 226
System
Full Name Fluorene
Short Name fluorene
Formula C13H10
Mass 166.2 u
Point Group C2v
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 222 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 222 | |
| 751 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 879 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 228 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 229 | |
| 225 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 226 |
Input File
Output File
Coefficients
Serving Binaries