Dihydro-tetraaza-heptacene (C26H16N4) - #187

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A2 0 3.234 eV
LUMO+2 B1 0 2.717 eV
LUMO+1 A2 0 2.248 eV
LUMO ● B1 0 1.569 eV
HOMO ● B1 1 0.142 eV
HOMO-1 A2 1 -1.857 eV
HOMO-2 B1 1 -2.063 eV
HOMO-3 A1 1 -2.600 eV
HOMO-4 A2 1 -2.807 eV
HOMO-5 B1 1 -3.474 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge -1.0

Spin 0.5

Total Energy [eV] -33183.62

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 08:51:35

Added 2026-07-23 15:44:53

Legacy ID 186

System

Full Name Dihydro-tetraaza-heptacene

Short Name DHTA7

Formula C26H16N4

Mass 384.4 u

Point Group C2v

Orientation zy

Further Reading

Further Reading Dihydro-tetraaza-heptacene

  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
39 B3LYP 6-31G* NWChem 0.0 0.0 35
187 6-31G* NWChem -1.0 0.5 186
855 cc-pVTZ NWChem 0.0 0.0
973 cc-pVTZ Orca 0.0 0.0
121 HSE06 6-31G* NWChem 0.0 0.0 119
156 OT-RSH 6-31G* NWChem 0.0 0.0 154
80 PBE 6-31G* NWChem 0.0 0.0 77

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM