Supporting information for W4-17 core-valence benchmark paper (Mol. Phys., submitted)

Version 3 2018-04-29, 12:08

Version 2 2018-04-18, 10:02

Version 1 2018-04-18, 09:40

dataset

posted on 2018-04-29, 12:08 authored by 0000-0002-0005-5074

Our best values for the inner-shell correlation contribution to the total atomization energies of the W4-17 benchmark.

This set is deposited as Supporting Information for a Molecular Physics submission entitled "Probing the basis set limit for thermochemical contributions of inner-shell correlation: are core-core contributions really always negligible?" (Dieter Cremer memorial issue)

Funding

Israel Science Foundation (1358/15)

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Keywords

W4-17 core-valence correlation core-core correlation inner shell correlation thermochemistry coupled cluster Computational Chemistry Theoretical and Computational Chemistry not elsewhere classified

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CC BY 4.0

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