Intermolecular Interaction Energies for Linear Alkane Dimers (N=1-18)

A 2026 theoretical study by Chenhui Wang provides high-accuracy interaction energies for linear alkane dimers (C_n H_{2n+2}, n=1 to 18). The dataset includes BSSE-corrected results from -2.2 kJ/mol (n=1) to -62.6 kJ/mol (n=18), with relative errors below 5% against benchmark calculations. It also contains thermodynamic analysis indicating spontaneous dimerization from n ≥ 8 at 100 K.

Use Cases

• Benchmarking molecular mechanics force fields based on high-accuracy CCSD(T) interaction energies.
• Studying the linear scaling of van der Waals interaction strength with alkane chain length.
• Analyzing thermodynamic spontaneity of dimerization for different alkane sizes.
• Calibrating lower-level computational methods (e.g., MP2) against the provided DLPNO–CCSD(T1)/CBS results.

Strengths

• Interaction energies have relative errors below 5% against high-level CCSD(T)/CBS benchmarks.
• Covers a systematic range of 18 linear alkane dimers, from methane (n=1) to octadecane (n=18).
• Provides a quantitative linear equation ΔE(n) = -3.6n + 2.2 kJ/mol describing the energy trend.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is small (113.0 KB), indicating limited scope likely focused on core calculated properties.

Provenance

Source

figshare

Collection Method

High-accuracy DLPNO–CCSD(T1)/CBS(aug2/3)//M05-2X-D3/6-31G** quantum chemical calculations.

Freshness

Last updated 2026-05-04 20:44:12; freshness should be verified.