Comparison of , , and their difference ΔE MP2C as a function of basis set for the parallel-displaced benzene dimer. Although the individual MC (red) and DC (blue) dispersion energies converge slowly with basis set, the MC and DC MP2C corrections are nearly identical.
Correlation between MC and DC MP2C corrections for the S22 test set.
Relative polymorph energetics for oxalyl dihydrazide. The MP2 ordering is incorrect, while both the MC and DC MP2C algorithms produce identical orderings with very similar energetics.
Root-mean-square errors (kJ/mol) for MP2 and MC basis MP2C relative to CCSD(T)/CBS-limit benchmarks on the S22x5 and S66a8 test sets.
Lattice energies for seven small-molecule molecular crystals (kJ/mol).
Lattice energies for the two known polymorphs of aspirin in the aug-cc-pVTZ basis (kJ/mol).
Approximate counterpoise-corrected MP2C single-point energy timings in hours for crystalline oxalyl dihydrazide (α form) and aspirin (form I). 65 The MP2C timings represent the time for the dispersion correction only; total job times are obtained by adding the MP2C and RI-MP2 timings.
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