Bisanthene+2Cu_h-site (C28H12Cu2) - #410

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B1 0 -1.492 eV
LUMO+2 A1 0 -2.741 eV
LUMO+1 B2 0 -2.853 eV
LUMO ● A1 0 -2.911 eV
HOMO ● B2 2 -3.507 eV
HOMO-1 A2 2 -4.055 eV
HOMO-2 B1 2 -4.057 eV
HOMO-3 A1 2 -4.079 eV
HOMO-4 B2 2 -4.079 eV
HOMO-5 A1 2 -4.579 eV

Calculation

XC Functional PBE

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -118445.87

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 12:59:04

Added 2026-07-23 15:46:13

Legacy ID 420

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