REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | 0.152 eV | ||
| LUMO+2 | B2 | 0 | -0.537 eV | ||
| LUMO+1 | B2 | 0 | -1.518 eV | ||
| LUMO ● | A2 | 0 | -1.679 eV | ||
| HOMO ● | B2 | 2 | -5.112 eV | ||
| HOMO-1 | A2 | 2 | -5.395 eV | ||
| HOMO-2 | A2 | 2 | -6.302 eV | ||
| HOMO-3 | B2 | 2 | -6.817 eV | ||
| HOMO-4 | B1 | 2 | -7.526 eV | ||
| HOMO-5 | B2 | 2 | -7.530 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -14662.29
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 02:49:00
Added 2026-07-23 15:44:19
Legacy ID 62
System
Full Name Phenanthrene
Short Name 3phenacene
Formula C14H10
Mass 178.2 u
Point Group C2v
Orientation xz
Further Reading
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 |
|---|---|---|---|---|---|---|---|
| 24 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 17 | |
| 172 | 6-31G* | NWChem | -1.0 | 0.5 | 171 | ||
| 746 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 979 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1042 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 106 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 104 | |
| 144 | OT-RSH | 6-31G* | NWChem | 0.0 | 0.0 | 142 | |
| 65 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 62 | |
| 597 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 610 | |
| 637 | 6-31G* | NWChem | 0.0 | 0.0 | 651 |
Input File
Output File
Coefficients
Serving Binaries