Dihydro-tetraaza-heptacene (C26H16N4) - #973

B3LYP cc-pVTZ q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B1 0 -0.627 eV
LUMO+2 A2 0 -0.866 eV
LUMO+1 B1 0 -1.233 eV
LUMO ● B1 0 -2.496 eV
HOMO ● A2 2 -5.221 eV
HOMO-1 B1 2 -5.277 eV
HOMO-2 A2 2 -5.904 eV
HOMO-3 A1 2 -6.470 eV
HOMO-4 A2 2 -6.736 eV
HOMO-5 B1 2 -6.799 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -33174.10

Code Orca 6.1.1

Author Peter Puschnig

Date 2025-11-21 09:33:24

Added 2026-08-17 08:46:05

Legacy ID None

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