Dihydro-tetraaza-hexacene (isomer b) (C22H14N4) - #972

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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—

ORBITALS

LUMO+3 B1 0 -0.047 eV
LUMO+2 A2 0 -0.848 eV
LUMO+1 B1 0 -1.146 eV
LUMO ● B1 0 -2.221 eV
HOMO ● B1 2 -5.198 eV
HOMO-1 A2 2 -5.546 eV
HOMO-2 A2 2 -6.219 eV
HOMO-3 A1 2 -6.492 eV
HOMO-4 B1 2 -6.920 eV
HOMO-5 A2 2 -7.065 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -28994.73

Code Orca 6.1.1

Author Peter Puschnig

Date 2025-11-21 09:33:24

Added 2026-08-17 08:46:02

Legacy ID None

System

Full Name Dihydro-tetraaza-hexacene (isomer b)

Short Name DHTA6b

Formula C22H14N4

Mass 334.4 u

Point Group C2v

Orientation zy

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
37 B3LYP 6-31G* NWChem 0.0 0.0 30
185 6-31G* NWChem -1.0 0.5 184
854 cc-pVTZ NWChem 0.0 0.0
972 cc-pVTZ Orca 0.0 0.0
119 HSE06 6-31G* NWChem 0.0 0.0 117
154 OT-RSH 6-31G* NWChem 0.0 0.0 152
78 PBE 6-31G* NWChem 0.0 0.0 75

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM