The junChS-F12 composite method has been improved by means of the latest implementation of the CCSD(F12*)(T+) ansatz and validated for the thermochemistry of molecules containing atoms of the first three rows of the periodic table. A thorough benchmark showed that this model, in conjunction with cost-effective revDSD-PBEP86-D3(BJ) reference geometries, offers an optimal compromise between accuracy and computational cost. If improved geometries are sought, the most effective option is to add MP2-F12 core-valence correlation corrections to CCSD(T)-F12b/jun-cc-pVTZ geometries without the need of performing any extrapolation to the complete basis set limit. In the same vein, CCSD(T)-F12b/jun-cc-pVTZ harmonic frequencies are remarkably accurate without any additional contribution. Pilot applications to noncovalent intermolecular interactions, conformational landscapes, and tautomeric equilibria confirm the effectiveness and reliability of the model.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1002/jcc.27187 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Effectiveness and cost-effectiveness of interventions to increase knowledge and awareness of attention deficit hyperactivity disorder: a systematic review.
Eur Child Adolesc Psychiatry
January 2025
Deakin Health Economics, School of Health and Social Development, Faculty of Health, Institute for Health Transformation, Deakin University, Geelong, VIC, Australia.
Various interventions, including caregiver education, psychoeducation, teacher and clinician training and behavioral management embedded with education, are available to enhance awareness and knowledge among caregivers, teachers, and clinicians. This review synthesizes evidence on the effectiveness and cost-effectiveness of interventions to increase ADHD awareness and knowledge for caregivers, clinicians, and teachers. Peer-reviewed literature was identified through the systematic searches of six databases: MEDLINE Complete, APA PsycInfo, CINAHL Complete, ERIC, Global Health and EconLit.
View Article and Find Full Text PDFThe effects of unified pooling arrangement on health inequity in China: a DID-RIF approach.
BMC Health Serv Res
January 2025
School of Humanities and Social Sciences, Beihang University, No. 37 Xueyuan Road, Beijing, 100191, China.
Background: To address the health inequity caused by decentralized management, China has introduced a provincial pooling system for urban employees' basic medical insurance. This paper proposes a research framework to evaluate similar policies in different contexts. This paper adopts a mixed-methods approach to more comprehensively and precisely capture the causal effects of the policy.
View Article and Find Full Text PDFLay views in Southern France of the acceptability of refusing to provide treatment because of alleged futility.
BMC Med Ethics
January 2025
Ethics and Work Research Unit, Institute of Advanced Studies (EPHE), Paris, France.
Aim: To carry out a detailed study of existing positions in the French public of the acceptability of refusing treatment because of alleged futility, and to try to link these to people's age, gender, and religious practice.
Method: 248 lay participants living in southern France were presented with 16 brief vignettes depicting a cancer patient at the end of life who asks his doctor to administer a new cancer treatment he has heard about. Considering that this treatment is futile in the patient's case, the doctor refuses to prescribe it.
The effect of laparoscopic cholecystectomy combined with laparoscopic transcystic common bile duct exploration in treatment of cholecystolithiasis combined with choledocholithiasis.
Updates Surg
January 2025
Department of Hepatic-Biliary-Pancreatic Surgery, The First Affiliated Hospital of Bengbu Medical University, Bengbu, Anhui, China.
This study aims to compare the efficacy of laparoscopic cholecystectomy combined with laparoscopic transcystic common bile duct exploration (LTCBDE), laparoscopic common bile duct exploration (LCBDE), and endoscopic retrograde cholangiopancreatography (ERCP) in the treatment of gallbladder stones with common bile duct stones. We conducted a retrospective comparative analysis based on surgical time, intraoperative blood loss, postoperative recovery metrics, total hospitalization costs, gastrointestinal quality of life index (GIQLI) before and after surgery, and the incidence of postoperative complications. No significant differences were found among the three groups in terms of the surgical success rate, first stone clearance rate, intraoperative blood loss, incidence of postoperative complications, and stone recurrence rate (p > 0.
View Article and Find Full Text PDFEffects of a 16-week dance intervention on loneliness and self-esteem in left behind children: a randomised controlled trial.
Sci Rep
January 2025
Department of Human Movement Science, Hunan Normal University, 36 Lushan Road, Changsha, Hunan, China.
Loneliness and low self-esteem are among the more prominent mental health problems among left-behind children, but most of the current research stays in cross-sectional surveys, with fewer studies proposing specific solutions. In addition, although the effective impact of dance interventions on loneliness and self-esteem has been demonstrated, the impact in the group of left-behind children remains under-explored. Therefore, this study validated the effectiveness of a dance intervention on loneliness and self-esteem in left-behind children through a 16-week randomised controlled trial.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!