An ab initio benchmark study of the H+CO→HCO reaction

1996 ◽  
Vol 105 (22) ◽  
pp. 9921-9926 ◽  
Author(s):  
David E. Woon
Keyword(s):  
Ab Initio ◽  
Benchmark Study

An ab Initio Benchmark Study of Hydrogen Bonded Formamide Dimers

2006 ◽  
Vol 110 (45) ◽  
pp. 12512-12518 ◽  
Author(s):  
Jann A. Frey ◽  
Samuel Leutwyler
Keyword(s):  
Ab Initio ◽  
Benchmark Study ◽  
Hydrogen Bonded

scholarly journals A benchmark study of ab initio gene prediction methods in diverse eukaryotic organisms

BMC Genomics ◽  
2020 ◽  
Vol 21 (1) ◽  
Author(s):  
Nicolas Scalzitti ◽  
Anne Jeannin-Girardon ◽  
Pierre Collet ◽  
Olivier Poch ◽  
Julie D. Thompson
Keyword(s):  
Ab Initio ◽  
Gene Prediction ◽  
Prediction Methods ◽  
Benchmark Study ◽  
Eukaryotic Organisms

Ab Initio Benchmark Study of Nonadiabatic S1–S2 Photodynamics of cis- and trans-Hexatriene

2016 ◽  
Vol 120 (33) ◽  
pp. 6541-6556 ◽  
Author(s):  
A. Komainda ◽  
I. Lyskov ◽  
C. M. Marian ◽  
H. Köppel
Keyword(s):  
Ab Initio ◽  
Benchmark Study ◽  
Cis And Trans

Isomers of the Uracil Dimer:  An ab Initio Benchmark Study

2007 ◽  
Vol 111 (13) ◽  
pp. 3534-3542 ◽  
Author(s):  
Jann A. Frey ◽  
Andreas Müller ◽  
Martin Losada ◽  
Samuel Leutwyler
Keyword(s):  
Ab Initio ◽  
Benchmark Study

scholarly journals Ab initio benchmark study for the oxidative addition of CH4 to Pd: Importance of basis-set flexibility and polarization

2004 ◽  
Vol 121 (20) ◽  
pp. 9982-9992 ◽  
Author(s):  
G. Theodoor de Jong ◽  
Miquel Solà ◽  
Lucas Visscher ◽  
F. Matthias Bickelhaupt
Keyword(s):  
Ab Initio ◽  
Oxidative Addition ◽  
Basis Set ◽  
Benchmark Study

Ab Initio Benchmark Study of (2-Pyridone)2, a Strongly Bound Doubly Hydrogen-Bonded Dimer

2004 ◽  
Vol 108 (1) ◽  
pp. 157-165 ◽  
Author(s):  
Andreas Müller ◽  
Martin Losada ◽  
Samuel Leutwyler
Keyword(s):  
Ab Initio ◽  
Benchmark Study ◽  
Hydrogen Bonded

Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si)

2005 ◽  
Vol 26 (14) ◽  
pp. 1497-1504 ◽  
Author(s):  
A. Patrícia Bento ◽  
Miquel Solà ◽  
F. Matthias Bickelhaupt
Keyword(s):  
Ab Initio ◽  
Nucleophilic Substitution ◽  
Benchmark Study ◽  
Ab Initio And Dft

Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets

2017 ◽  
Vol 13 (7) ◽  
pp. 3136-3152 ◽  
Author(s):  
Debashree Manna ◽  
Manoj K. Kesharwani ◽  
Nitai Sylvetsky ◽  
Jan M. L. Martin
Keyword(s):  
Ab Initio ◽  
Water Clusters ◽  
Data Sets ◽  
Benchmark Study ◽  
Explicitly Correlated

SN2 Reaction of IO− + CH3Cl: An Ab Initio and DFT Benchmark Study

2015 ◽  
Vol 88 (1) ◽  
pp. 110-116 ◽  
Author(s):  
Junxi Liang ◽  
Qiong Su ◽  
Yanbin Wang ◽  
Zhiyuan Geng
Keyword(s):  
Ab Initio ◽  
Benchmark Study ◽  
Sn2 Reaction ◽  
Ab Initio And Dft

Ab initio quartic force fields for anions: A benchmark study on 16OH−, 18OH−, and 16OD−

1997 ◽  
Vol 107 (24) ◽  
pp. 10373-10380 ◽  
Author(s):  
Timothy J. Lee ◽  
Christopher E. Dateo
Keyword(s):  
Ab Initio ◽  
Force Fields ◽  
Benchmark Study
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