Dihydro-tetraaza-hexacene (isomer a) (C22H14N4) - #79

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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—

ORBITALS

LUMO+3 B1 0 -0.909 eV
LUMO+2 B1 0 -1.142 eV
LUMO+1 A2 0 -1.301 eV
LUMO ● B1 0 -2.667 eV
HOMO ● B1 2 -4.368 eV
HOMO-1 A2 2 -4.426 eV
HOMO-2 A1 2 -4.913 eV
HOMO-3 A2 2 -5.381 eV
HOMO-4 B1 2 -5.933 eV
HOMO-5 A2 2 -6.290 eV

Calculation

XC Functional PBE

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -28966.57

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 02:52:36

Added 2026-07-23 15:44:22

Legacy ID 76

System

Full Name Dihydro-tetraaza-hexacene (isomer a)

Short Name DHTA6

Formula C22H14N4

Mass 334.4 u

Point Group C2v

Orientation zy

Further Reading

Further Reading Dihydro-tetraaza-hexacene (isomer a)

  1. Synthesis and combined experimental and theoretical characterization of dihydro-tetraaza-acenes

    B. Kollmann, Z. Chen, D. Lüftner, O. Siri, and P. Puschnig

    J. Phys. Chem. C 122, 6475 (2018)

    doi.org/10.1021/acs.jpcc.8b00985

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
38 B3LYP 6-31G* NWChem 0.0 0.0 34
186 6-31G* NWChem -1.0 0.5 185
853 cc-pVTZ NWChem 0.0 0.0
971 cc-pVTZ Orca 0.0 0.0
120 HSE06 6-31G* NWChem 0.0 0.0 118
155 OT-RSH 6-31G* NWChem 0.0 0.0 153
79 PBE 6-31G* NWChem 0.0 0.0 76

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM