Bisanthene+2Cu_h-site (C28H12Cu2) - #409

B3LYP 6-31G* q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B1 0 -0.783 eV
LUMO+2 A1 0 -2.199 eV
LUMO+1 B2 0 -2.255 eV
LUMO ● A1 0 -2.419 eV
HOMO ● B2 2 -3.866 eV
HOMO-1 A1 2 -5.586 eV
HOMO-2 B2 2 -5.593 eV
HOMO-3 A2 2 -5.642 eV
HOMO-4 A1 2 -5.790 eV
HOMO-5 B1 2 -5.838 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -118497.45

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 12:58:46

Added 2026-07-23 15:46:13

Legacy ID 419

System

Full Name Bisanthene+2Cu_h-site

Short Name bi3A_2Cu_H

Formula C28H12Cu2

Mass 475.5 u

Point Group C2v

Orientation yx

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
409 B3LYP 6-31G* NWChem 0.0 0.0 419
410 PBE 6-31G* NWChem 0.0 0.0 420

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM