TTBPc and ZnTTBPc Monomer and Dimer Atomic Coordinates Optimized with DFT

Atomic coordinates for TTBPc and ZnTTBPc monomers and dimers are provided in Excel tables. The data was generated using density functional theory (DFT) calculations at the LC-BLYP/6-31G(d) level. The dataset was authored by Ivan Halimski and last updated on May 11, 2026.

Use Cases

• Validate DFT calculation results based on provided atomic coordinates.
• Perform further quantum chemical analysis using the optimized molecular geometries.
• Study molecular stacking and dimerization interactions for phthalocyanine derivatives.
• Use as a reference structure for molecular dynamics simulations.

Strengths

• The computational method (DFT at LC-BLYP/6-31G(d) level) is explicitly stated.
• The dataset is small (52.5 KB), facilitating quick download and inspection.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset's scope is limited to two specific molecules and their dimers.

Provenance

Source

Ivan Halimski

Collection Method

Density functional theory (DFT) optimization.

Freshness

Last updated 2026-05-11 04:22:18; freshness should be verified.