Dihydro-tetraaza-pentacene (C18H12N4) - #153

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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—

ORBITALS

LUMO+3 B1 0 1.882 eV
LUMO+2 B1 0 1.397 eV
LUMO+1 A2 0 0.803 eV
LUMO ● B1 0 -0.655 eV
HOMO ● B1 2 -6.383 eV
HOMO-1 A2 2 -7.177 eV
HOMO-2 A1 2 -8.149 eV
HOMO-3 A2 2 -8.296 eV
HOMO-4 B1 2 -8.518 eV
HOMO-5 A2 2 -9.022 eV

Calculation

XC Functional OT-RSH

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -24795.05

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 08:40:01

Added 2026-07-23 15:44:42

Legacy ID 151

System

Full Name Dihydro-tetraaza-pentacene

Short Name DHTAP

Formula C18H12N4

Mass 284.3 u

Point Group C2v

Orientation zy

Further Reading

Further Reading Dihydro-tetraaza-pentacene

  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
36 B3LYP 6-31G* NWChem 0.0 0.0 29
184 6-31G* NWChem -1.0 0.5 183
856 cc-pVTZ NWChem 0.0 0.0
974 cc-pVTZ Orca 0.0 0.0
118 HSE06 6-31G* NWChem 0.0 0.0 116
153 OT-RSH 6-31G* NWChem 0.0 0.0 151
77 PBE 6-31G* NWChem 0.0 0.0 74

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM