Charge-Transfer Decomposition Results for Inter- and Intramolecular Excitations

A 102.3 KB Excel dataset published by Lena Szczuczko on May 22, 2026, presenting results from a computational framework for analyzing charge-transfer excitations. The data likely contains metrics from applying domain-based decomposition methods to correlated wave functions like EOM-CCSD and EOM-pCCD+S. It assesses the performance of two domain-accumulation strategies across various basis sets.

Use Cases

• Benchmarking charge-transfer analysis methods based on the described domain-accumulation strategies.
• Validating basis-set independence of excitation character metrics as mentioned in the description.
• Comparing local versus domain-based charge-transfer contributions for different molecular systems.
• Assessing the performance of simplified excited-state models like EOM-pCCD+S against more complex counterparts.

Strengths

• File size is precisely 102.3 KB, indicating a focused and manageable dataset.
• The description details a specific methodological framework tested on inter- and intramolecular cases.
• Results are presented for two distinct domain-accumulation strategies (strict and weighted).
• Analysis includes tests with multiple basis sets and two excited-state models (EOM-CCSD and EOM-pCCD+S).

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset's 102.3 KB size suggests a limited scope, likely containing summary results rather than raw computational outputs.

Provenance

Source

figshare

Collection Method

Results generated from applying a described computational chemistry framework to molecular systems.

Freshness

Last updated 2026-05-22 11:38:47; freshness should be verified.