Dihydro-tetraaza-hexacene (isomer b) (C22H14N4) - #37

B3LYP 6-31G* q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 A2 0 0.202 eV
LUMO+2 A2 0 -0.627 eV
LUMO+1 B1 0 -0.907 eV
LUMO ● B1 0 -2.028 eV
HOMO ● B1 2 -5.001 eV
HOMO-1 A2 2 -5.359 eV
HOMO-2 A2 2 -6.023 eV
HOMO-3 A1 2 -6.322 eV
HOMO-4 B1 2 -6.745 eV
HOMO-5 A2 2 -6.876 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -29001.96

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 02:29:13

Added 2026-07-23 15:44:11

Legacy ID 30

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