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A New Database and Benchmark of the Bond Energies of Noble-Gas Containing Molecules
  • Cheng-Cheng Tsai,
  • Zhi-Yao Tsai,
  • Wei-Ping Hu
Cheng-Cheng Tsai
National Chung Cheng University
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Zhi-Yao Tsai
National Chung Cheng University
Author Profile
Wei-Ping Hu
National Chung Cheng University
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Abstract

We have developed a new database of structures and bond energies of 45 noble-gas containing molecules. The structures were calculated by CCSD(T)/aug-cc-pVTZ methods and the bond energies were obtained using CCSD(T)/CBS (complete basis set) method. Many wavefunction-based and density functional theory methods have been benchmarked against the 45 accurate bond energies. Our result showed that the MPW1B95, B2GP-PLYP, and DSD-BLYP functionals with the aug-cc-pVTZ basis set excel on predicting the bond energies of the noble-gas molecules with MUEs (mean unsigned errors) of 1.5-1.9 kcal/mol. When combinations of Dunning’s basis sets are used, the MPW1B95, MPW1PW91, and B2GP-PLYP functional give significantly lower MUEs of 1.1-1.3 kcal/mol. Doubly hybrid methods using B2GP-PLYP and DSD-BLYP functionals and MP2 calculation also provide satisfactory accuracy with MUEs of 1.3-1.4 kcal/mol. If the noble-gas bond energies and the total atomization energies of a group of 109 main-group molecules are considered at the same time, the MPW1B95/aug-cc-pVTZ single-level method (MUE = 2.7 kcal/mol) and the B2GP-PLYP functional with combinations of basis sets (MUEs = 1.8 kcal/mol) give the overall best result.

Peer review status:ACCEPTED

23 Nov 2019Submitted to International Journal of Quantum Chemistry
25 Nov 2019Submission Checks Completed
25 Nov 2019Assigned to Editor
27 Nov 2019Reviewer(s) Assigned
07 Dec 2019Review(s) Completed, Editorial Evaluation Pending
08 Jan 2020Editorial Decision: Revise Major
03 Mar 20201st Revision Received
03 Mar 2020Submission Checks Completed
03 Mar 2020Assigned to Editor
06 Mar 2020Reviewer(s) Assigned
06 Mar 2020Review(s) Completed, Editorial Evaluation Pending
18 Mar 2020Editorial Decision: Accept