Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon

Wilson, Angela K.; Mourik, Tanja van; Dunning, Thom H.

doi:10.1016/s0166-1280(96)80048-0

Cited by 1,138 publications

(702 citation statements)

References 28 publications

Supporting

Mentioning

689

Contrasting

Unclassified

Order By: Relevance

“…For the basis functions we have used the spherical version (i.e. 5d, 7f), the correlation consistent augmented valence triple zeta basis set [25][26][27][28][29], abbreviated as aug-cc-pVTZ.…”

Section: Methods and Modelsmentioning

confidence: 99%

A Computational Study of the Heterogeneous Synthesis of Hydrazine on Co3Mo3N

Zeinalipour-Yazdi

Catlow

2017

Catal Lett

View full text Add to dashboard Cite

NNH 2 , can also readily form on Co 3 Mo 3 N surfaces via the Eley-Rideal chemisorption of H 2 on a pre-adsorbed N 2 at nitrogen vacancies. Based on this intermediate a new heterogeneous mechanism for hydrazine synthesis is studied. The highest relative barrier for this heterogeneous catalysed process is 213 kJ/mol for Co 3 Mo 3 N containing nitrogen vacancies, clearly pointing towards a low-energy process for the synthesis of hydrazine via a heterogeneous catalysis route.Abstract Periodic and molecular density functional theory calculations have been applied to elucidate the associative mechanism for hydrazine and ammonia synthesis in the gas phase and hydrazine formation on Co 3 Mo 3 N. We find that there are two activation barriers for the associative gas phase mechanism with barriers of 730 and 658 kJ/mol, corresponding to a hydrogenation step from N 2 to NNH 2 and H 2 NNH 2 to H 3 NNH 3 , respectively. The second step of the mechanism is barrierless and an important intermediate, Electronic supplementary materialThe online version of this article

show abstract

Section: Methods and Modelsmentioning

confidence: 99%

A Computational Study of the Heterogeneous Synthesis of Hydrazine on Co3Mo3N

Zeinalipour-Yazdi

Catlow

2017

Catal Lett

View full text Add to dashboard Cite

show abstract

“…The B3LYP hybrid method with the aug-cc-pVDZ basis set [46,47] was used for most atom types, with the aug-ccpVDZ-PP [48,49] pseudopotential basis set used for the heavy bromine atoms in 4.…”

Section: Methodsmentioning

confidence: 99%

Structures of Tetrasilylmethane Derivatives (XMe₂Si)₂C(SiMe₃)₂ (X = H, Cl, Br) in the Gas Phase, and their Dynamic Structures in Solution

et al. 2015

View full text Add to dashboard Cite

Article:Wann, Derek A. orcid.org/0000-0002-5495-274X, Robinson, Matthew S., Bätz, Karin et al. eprints@whiterose.ac.uk https://eprints.whiterose.ac.uk/ Reuse Unless indicated otherwise, fulltext items are protected by copyright with all rights reserved. The copyright exception in section 29 of the Copyright, Designs and Patents Act 1988 allows the making of a single copy solely for the purpose of non-commercial research or private study within the limits of fair dealing. The publisher or other rights-holder may allow further reproduction and re-use of this version -refer to the White Rose Research Online record for this item. Where records identify the publisher as the copyright holder, users can verify any specific terms of use on the publisher's website. TakedownIf you consider content in White Rose Research Online to be in breach of UK law, please notify us by emailing eprints@whiterose.ac.uk including the URL of the record and the reason for the withdrawal request. The structures of the molecules C(SiXMe 2 ) 4 (X = H, F, Cl, Br) have been determined by gas electron diffraction (GED). Ab initio calculations revealed nine potential minima for each species, with significant ranges of energies. For the H, F, Cl, and Br derivatives nine, seven, two, and two conformers were modelled, respectively, as they were quantum-chemically predicted to be present in measurable quantities. Variable-temperature 1 H and 29 Si solutionphase NMR studies and, where applicable, 13 C NMR, 1 H/ 29 Si NMR shift-correlation, and 1 H NMR saturation-transfer experiments are reported for C(SiXMe 2 ) 4 (X = H, Cl, Br, and also I).At low temperature in solution two conformers (one C 1 -symmetric and one C 2 -symmetric) are observed for each of C(SiXMe 2 ) 4 (X = Cl, Br, I), in agreement with the isolated molecule ab initio calculations carried out as part of this work for X = Cl, Br. C(SiHMe 2 ) 4 is present as a single C 1 -symmetric conformer in solution at the temperatures at which the NMR experiments were performed.

show abstract

“…The B3LYP hybrid density functional was used for calculation at DFT 33 level using several split-valence basis sets. The geometries of the reactants (AlH 3 and C 3 H 6 ), transition state and the product were optimized at this level of theory using 6-31G**, 6-311++G** [34][35][36][37][38][39][40] , cc-pVDZ and AUG-cc-pVTZ [41][42][43][44][45] basis sets. The nature of each stationary point was confirmed in each case by frequency calculations; all the minima were verified to have all positive frequencies and the transition state to have only one imaginary frequency.…”

Section: Methodsmentioning

confidence: 99%

Hydroalumination of Cyclopropane: A Transition State Study

2013

Chem Sci Trans

View full text Add to dashboard Cite

Abstract:The hydroalumination of cyclopropane has been investigated using the B3LYP density functional method employing several split-valence basis sets. It is shown that the reaction proceeds via a four-centered transition state. Calculations at higher levels of theory were also performed at the geometries optimized at the B3LYP level, but only slight changes in the barriers were observed. Structural parameters for the transition state are also reported.

show abstract

Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon

Cited by 1,138 publications

References 28 publications

A Computational Study of the Heterogeneous Synthesis of Hydrazine on Co3Mo3N

A Computational Study of the Heterogeneous Synthesis of Hydrazine on Co3Mo3N

Structures of Tetrasilylmethane Derivatives (XMe₂Si)₂C(SiMe₃)₂ (X = H, Cl, Br) in the Gas Phase, and their Dynamic Structures in Solution

Hydroalumination of Cyclopropane: A Transition State Study

Contact Info

Product

Resources

About

Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon

Cited by 1,138 publications

References 28 publications

A Computational Study of the Heterogeneous Synthesis of Hydrazine on Co3Mo3N

A Computational Study of the Heterogeneous Synthesis of Hydrazine on Co3Mo3N

Structures of Tetrasilylmethane Derivatives (XMe2Si)2C(SiMe3)2 (X = H, Cl, Br) in the Gas Phase, and their Dynamic Structures in Solution

Hydroalumination of Cyclopropane: A Transition State Study

Contact Info

Product

Resources

About

Structures of Tetrasilylmethane Derivatives (XMe₂Si)₂C(SiMe₃)₂ (X = H, Cl, Br) in the Gas Phase, and their Dynamic Structures in Solution