REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 0.226 eV | ||
| LUMO+2 | A" | 0 | -0.270 eV | ||
| LUMO+1 | A" | 0 | -1.555 eV | ||
| LUMO ● | A" | 0 | -2.309 eV | ||
| HOMO ● | A" | 2 | -5.981 eV | ||
| HOMO-1 | A" | 2 | -6.464 eV | ||
| HOMO-2 | A" | 2 | -6.531 eV | ||
| HOMO-3 | A' | 2 | -7.074 eV | ||
| HOMO-4 | A" | 2 | -7.566 eV | ||
| HOMO-5 | A" | 2 | -8.126 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -21886.01
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:33:26
Added 2026-07-23 15:46:38
Legacy ID 504
System
Full Name 1-Hydroxy-benzo-fluorene
Short Name 1-hydroxy-benzo-fluoren
Formula C17H10O2
Mass 246.3 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 493 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 504 |
Input File
Output File
Coefficients
Serving Binaries