Dihydro-tetraaza-hexacene (isomer b) (C22H14N4) - #78

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B1 0 -0.538 eV
LUMO+2 A2 0 -1.319 eV
LUMO+1 B1 0 -1.601 eV
LUMO ● B1 0 -2.558 eV
HOMO ● B1 2 -4.437 eV
HOMO-1 A2 2 -4.731 eV
HOMO-2 A1 2 -5.015 eV
HOMO-3 A2 2 -5.344 eV
HOMO-4 A2 2 -6.075 eV
HOMO-5 B1 2 -6.079 eV

Calculation

XC Functional PBE

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -28966.78

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 02:52:21

Added 2026-07-23 15:44:21

Legacy ID 75

System

Full Name Dihydro-tetraaza-hexacene (isomer b)

Short Name DHTA6b

Formula C22H14N4

Mass 334.4 u

Point Group C2v

Orientation zy

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
37 B3LYP 6-31G* NWChem 0.0 0.0 30
185 6-31G* NWChem -1.0 0.5 184
854 cc-pVTZ NWChem 0.0 0.0
972 cc-pVTZ Orca 0.0 0.0
119 HSE06 6-31G* NWChem 0.0 0.0 117
154 OT-RSH 6-31G* NWChem 0.0 0.0 152
78 PBE 6-31G* NWChem 0.0 0.0 75

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM