Figure - PMC

Skip to main content

An official website of the United States government

Here's how you know

Here's how you know

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

View full-text article in PMC

. 2021 Feb 24;17(3):1368–1379. doi: 10.1021/acs.jctc.0c01055

Search in PMC
Search in PubMed
View in NLM Catalog
Add to search

© 2021 The Authors. Published by American Chemical Society

Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).

PMC Copyright notice

Dependence on the percentage of HF exchange for self-consistent PBEn-D4 (SC) and HF-PBEn-D4 (HF) of the WTMAD2 (kcal/mol) contributions for the individual subsets SIE4x4, BH76, PX13, BHPERI, HAL59, PNICO23, WATER27, RG18, ADIM6, S66, alkane conformers (ACONF), 1,4-butanediol conformers (BUT14DIOL), oligopeptide conformers (PCONF21), sugar conformers (SCONF), amino acid conformers (AMINO20X4), G21EA, W4-11, DC13, and large-molecule isomerization(ISOL24) subsets. A similar figure for the BnLYP-D4 and HF-BnLYP-D4 cases appears as Figure S1 in the Supporting Information.

Dependence on the percentage of HF exchange for self-consistent PBEn-D4 (SC) and HF-PBEn-D4 (HF) of the WTMAD2 (kcal/mol) contributions for the individual subsets SIE4x4, BH76, PX13, BHPERI, HAL59, PNICO23, WATER27, RG18, ADIM6, S66, alkane conformers (ACONF), 1,4-butanediol conformers (BUT14DIOL), oligopeptide conformers (PCONF21), sugar conformers (SCONF), amino acid conformers (AMINO20X4), G21EA, W4-11, DC13, and large-molecule isomerization(ISOL24) subsets. A similar figure for the BnLYP-D4 and HF-BnLYP-D4 cases appears as Figure S1 in the Supporting Information.