REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B3u | 0 | -0.520 eV | ||
| LUMO+2 | B2u | 0 | -1.320 eV | ||
| LUMO+1 | Ag | 0 | -1.666 eV | ||
| LUMO ● | B3g | 0 | -4.891 eV | ||
| HOMO ● | B1u | 2 | -9.414 eV | ||
| HOMO-1 | B1g | 2 | -10.846 eV | ||
| HOMO-2 | Au | 2 | -11.211 eV | ||
| HOMO-3 | B3u | 2 | -11.239 eV | ||
| HOMO-4 | Ag | 2 | -11.364 eV | ||
| HOMO-5 | B2g | 2 | -11.387 eV |
Calculation
XC Functional PBE0
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -12163.16
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 14:17:26
Added 2026-07-23 15:47:27
Legacy ID 674
System
Full Name Tetracyanoethylene
Short Name TCNE
Formula C6N4
Mass 128.1 u
Point Group D2h
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 449 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 460 | |
| 991 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 620 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 633 | |
| 659 | 6-31G* | NWChem | 0.0 | 0.0 | 674 |
Input File
Output File
Coefficients
Serving Binaries