Dihydro-tetraaza-hexacene (isomer a) (C22H14N4) - #186

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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—

ORBITALS

LUMO+3 A2 0 3.585 eV
LUMO+2 B1 0 2.974 eV
LUMO+1 A2 0 2.572 eV
LUMO ● B1 0 2.556 eV
HOMO ● B1 1 0.426 eV
HOMO-1 A2 1 -1.644 eV
HOMO-2 B1 1 -1.753 eV
HOMO-3 A1 1 -2.340 eV
HOMO-4 A2 1 -2.740 eV
HOMO-5 B1 1 -3.232 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge -1.0

Spin 0.5

Total Energy [eV] -29002.60

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 08:51:14

Added 2026-07-23 15:44:53

Legacy ID 185

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