Platinum(II) porphine (C20H12N4Pt) - #2351

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 Ag 0 1.703 eV
LUMO+2 Au 0 0.433 eV
LUMO+1 B3g 0 -1.552 eV
LUMO ● B2g 0 -1.552 eV
HOMO ● Au 2 -6.545 eV
HOMO-1 B1u 2 -6.753 eV
HOMO-2 B2g 2 -7.469 eV
HOMO-3 B3g 2 -7.469 eV
HOMO-4 Ag 2 -8.154 eV
HOMO-5 B1u 2 -8.737 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -30132.21

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 20:51:13

Added 2026-09-15 11:21:22

Legacy ID None

System

Full Name Platinum(II) porphine

Short Name PtP

Formula C20H12N4Pt

Mass 503.4 u

Point Group D2h

Orientation xy

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
2351 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM