Assessment of the suitability of using the composite G2, G3, and CBS-RAD methods for predicting activation energies

Paul Blowers, Xiaobo Zheng, Kim Homan

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

In this work, the accuracy of the G2, G3, and CBS-RAD methods for predicting activation barriers of ligand transfer reactions is investigated. We find that the zero point corrected G2 method has an RMS error of 3.82 kcal/mol for activation barriers. The G3 method has an RMS error of 4.16 kcal/mol. After adding thermal corrections to the G2 and zero point corrected results, the RMS error for the G2 method is 4.92 kcal/mol, while the error for the G3 method is 4.55 kcal/mol. In contrast, the CBS-RAD method has errors of 3.80 kcal/mol for zero point energy corrected activation energies, and 2.82 kcal/mol for thermally corrected results. The G3 method was found to require only 40% of the computational time required for the G2 method, making it an attractive alternative for predicting activation energies yielding errors of about 4 kcal/mol. The CBS-RAD method has a computational cost four times greater than that of the G2 method and gives an improvement of only about 1 kcal/mol.

Original languageEnglish (US)
Pages (from-to)1233-1248
Number of pages16
JournalChemical Engineering Communications
Volume190
Issue number9
DOIs
StatePublished - Sep 2003

Fingerprint

Activation energy
Composite materials
Chemical activation
Ligands
Costs

Keywords

  • Ab initio
  • Activation energy
  • CBS
  • Gaussian
  • Thermal corrections

ASJC Scopus subject areas

  • Chemical Engineering(all)

Cite this

Assessment of the suitability of using the composite G2, G3, and CBS-RAD methods for predicting activation energies. / Blowers, Paul; Zheng, Xiaobo; Homan, Kim.

In: Chemical Engineering Communications, Vol. 190, No. 9, 09.2003, p. 1233-1248.

Research output: Contribution to journalArticle

@article{006e90ed887c4e978673c4d474d51c94,
title = "Assessment of the suitability of using the composite G2, G3, and CBS-RAD methods for predicting activation energies",
abstract = "In this work, the accuracy of the G2, G3, and CBS-RAD methods for predicting activation barriers of ligand transfer reactions is investigated. We find that the zero point corrected G2 method has an RMS error of 3.82 kcal/mol for activation barriers. The G3 method has an RMS error of 4.16 kcal/mol. After adding thermal corrections to the G2 and zero point corrected results, the RMS error for the G2 method is 4.92 kcal/mol, while the error for the G3 method is 4.55 kcal/mol. In contrast, the CBS-RAD method has errors of 3.80 kcal/mol for zero point energy corrected activation energies, and 2.82 kcal/mol for thermally corrected results. The G3 method was found to require only 40{\%} of the computational time required for the G2 method, making it an attractive alternative for predicting activation energies yielding errors of about 4 kcal/mol. The CBS-RAD method has a computational cost four times greater than that of the G2 method and gives an improvement of only about 1 kcal/mol.",
keywords = "Ab initio, Activation energy, CBS, Gaussian, Thermal corrections",
author = "Paul Blowers and Xiaobo Zheng and Kim Homan",
year = "2003",
month = "9",
doi = "10.1080/00986440302158",
language = "English (US)",
volume = "190",
pages = "1233--1248",
journal = "Chemical Engineering Communications",
issn = "0098-6445",
publisher = "Taylor and Francis Ltd.",
number = "9",

}

TY - JOUR

T1 - Assessment of the suitability of using the composite G2, G3, and CBS-RAD methods for predicting activation energies

AU - Blowers, Paul

AU - Zheng, Xiaobo

AU - Homan, Kim

PY - 2003/9

Y1 - 2003/9

N2 - In this work, the accuracy of the G2, G3, and CBS-RAD methods for predicting activation barriers of ligand transfer reactions is investigated. We find that the zero point corrected G2 method has an RMS error of 3.82 kcal/mol for activation barriers. The G3 method has an RMS error of 4.16 kcal/mol. After adding thermal corrections to the G2 and zero point corrected results, the RMS error for the G2 method is 4.92 kcal/mol, while the error for the G3 method is 4.55 kcal/mol. In contrast, the CBS-RAD method has errors of 3.80 kcal/mol for zero point energy corrected activation energies, and 2.82 kcal/mol for thermally corrected results. The G3 method was found to require only 40% of the computational time required for the G2 method, making it an attractive alternative for predicting activation energies yielding errors of about 4 kcal/mol. The CBS-RAD method has a computational cost four times greater than that of the G2 method and gives an improvement of only about 1 kcal/mol.

AB - In this work, the accuracy of the G2, G3, and CBS-RAD methods for predicting activation barriers of ligand transfer reactions is investigated. We find that the zero point corrected G2 method has an RMS error of 3.82 kcal/mol for activation barriers. The G3 method has an RMS error of 4.16 kcal/mol. After adding thermal corrections to the G2 and zero point corrected results, the RMS error for the G2 method is 4.92 kcal/mol, while the error for the G3 method is 4.55 kcal/mol. In contrast, the CBS-RAD method has errors of 3.80 kcal/mol for zero point energy corrected activation energies, and 2.82 kcal/mol for thermally corrected results. The G3 method was found to require only 40% of the computational time required for the G2 method, making it an attractive alternative for predicting activation energies yielding errors of about 4 kcal/mol. The CBS-RAD method has a computational cost four times greater than that of the G2 method and gives an improvement of only about 1 kcal/mol.

KW - Ab initio

KW - Activation energy

KW - CBS

KW - Gaussian

KW - Thermal corrections

UR - http://www.scopus.com/inward/record.url?scp=0242286192&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0242286192&partnerID=8YFLogxK

U2 - 10.1080/00986440302158

DO - 10.1080/00986440302158

M3 - Article

AN - SCOPUS:0242286192

VL - 190

SP - 1233

EP - 1248

JO - Chemical Engineering Communications

JF - Chemical Engineering Communications

SN - 0098-6445

IS - 9

ER -