2,7-Dimethyltriphenylene (C20H16) - #1270

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 B2 0 1.770 eV
LUMO+2 B2 0 0.215 eV
LUMO+1 B2 0 0.012 eV
LUMO ● A2 0 -0.022 eV
HOMO ● A2 2 -7.159 eV
HOMO-1 B2 2 -7.363 eV
HOMO-2 A2 2 -7.987 eV
HOMO-3 B2 2 -9.105 eV
HOMO-4 A2 2 -9.285 eV
HOMO-5 B2 2 -9.594 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -20988.53

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:50:43

Legacy ID None

System

Full Name 2,7-Dimethyltriphenylene

Short Name 2,7-dimethyltriphenylene

Formula C20H16

Mass 256.3 u

Point Group C2v

Orientation xz

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
1270 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM