Benzo[b]triphenylene (C22H14) - #1447

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B2 0 1.069 eV
LUMO+2 B2 0 -0.022 eV
LUMO+1 A2 0 -0.085 eV
LUMO ● B2 0 -0.702 eV
HOMO ● A2 2 -6.969 eV
HOMO-1 B2 2 -7.480 eV
HOMO-2 A2 2 -7.834 eV
HOMO-3 A2 2 -8.836 eV
HOMO-4 B2 2 -9.134 eV
HOMO-5 B2 2 -9.643 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -23029.60

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:25:03

Legacy ID None

System

Full Name Benzo[b]triphenylene

Short Name Benzo(B)Triphenylene

Formula C22H14

Mass 278.4 u

Point Group C2v

Orientation zx

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
1447 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM