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Optimized stationary points on the potential energy surface of the reaction of atomic oxygen O(3P) with acrylonitrile

This Zip file contains the cartesian coordinates of optimized stationary points of the O(3P) + acrylonitrile potential energy surface (PES). The PES has been published in our article “A Computational Analysis of the Reaction of Atomic Oxygen O(3P) with Acrylonitrile” (Lecture Notes in Computer Science 2021, 12958, 339-350), that can be found in https://doi.org/10.1007/978-3-030-87016-4_25 . All calculations have been performed with  Gaussian 09, Revision D.01. All structures have been optimized at B3LYP/aug-cc-pVTZ level of theory.

Optimized stationary points on the potential energy surfaces of the N(2D) + CH2CHCN and CN + CH2CHCN reactions

This Zip file contains the cartesian coordinates of optimized stationary points on the potential energy surfaces (PESs) of two reactions: N(2D) + CH2CHCN (acrylonitrile) and CN + CH2CHCN. The PES has been published in our article “A Theoretical Investigation of the Reactions of N(2D) and CN with Acrylonitrile and Implications for the Prebiotic Chemistry of Titan” (Lecture Notes in Computer Science 2022, 13378, 246-259), that can be found in https://doi.org/10.1007/978-3-031-10562-3_18 . All calculations have been performed with  Gaussian 09, Revision D.01. All structures have been optimized at B3LYP/aug-cc-pVTZ level of theory.

Optimized stationary points on the potential energy surfaces of the N(2D)+ C2H4 and N(2D)+ CH2CHCN reactions

This Zip file contains the cartesian coordinates of optimized stationary points on the potential energy surfaces (PESs) of two reactions: N(2D)+ C2H4 and N(2D)+ CH2CHCN. The PESs have been published in our article “Computational Investigation of the N(2D)+ C2H4 and N(2D)+ CH2CHCN Reactions: Benchmark Analysis and Implications for Titan’s Atmosphere” (Lecture Notes in Computer Science 2023, 14105, 705-717), that can be found in https://doi.org/10.1007/978-3-031-37108-0_45  . All calculations have been performed with Gaussian 09, Revision D.01. All structures have been optimized at B3LYP/aug-cc-pVTZ level of theory.

Optimized stationary points on the potential energy surfaces of the S+(4S) + SiH2(1A1) and HSiS+/SiSH+ + NH3 reactions

This Zip file contains the cartesian coordinates of optimized stationary points on the potential energy surfaces (PESs) of three reactions: S+(4S) + SiH2(1A1), 3HSiS+ + NH3 and 3SiSH+ + NH3. These PESs are part of our paper “The S+(4S)+SiH2(1A1) Reaction: Toward the Synthesis of Interstellar SiS” (Lecture Notes in Computer Science 2022, 13378, 233-245), that can be downloaded in https://doi.org/10.1007/978-3-031-10562-3_17 . All calculations have been performed with  Gaussian 09, Revision D.01. All structures have been optimized at B3LYP/aug-cc-pV(T+d)Z level of theory.

opencc-by-4.0Sep 2023View details →

Optimized structures of selected stationary points on the potential energy surface of the HC3N + CN reaction

This Zip file contains the cartesian coordinates of optimized stationary points of the HC3N + CN potential energy surface published in our article “Semiempirical Potential in Kinetics Calculations on the HC3N + CN Reaction” (Molecules 2022, 27(7), 2297), that can be found in <a href="https://doi.org/10.3390/molecules27072297">https://doi.org/10.3390/molecules27072297</a> . All calculations have been performed with  Gaussian 09, Revision D.01. All structures have been optimized at M06-2X/6-311+G(d,p) level of theory.

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Potential energy surfaces and rovibrational line lists for beryllium dihydride

Molpro restart files of the potential energy and property surfaces for water and beryllium dihydride and its deuterated isotopologue. Rovibrational line lists containing infrared and Raman intensities as reported in "Efficient and Automated Quantum Chemical Calculation of Rovibrational Nonresonant Raman Spectra" ( <a href="https://doi.org/10.1063/5.0087359">https://doi.org/10.1063/5.0087359 )</a>

opencc-by-4.0Mar 2022View details →

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Supporting information for a multifidelity neural network formulation for molecular potential energy surfaces

This is a supplementary information for our paper titled "Multifidelity neural network formulations for prediction of quantum chemistry potential energy surfaces" Supplemental information includes two data files corresponding to the complete sets of low and high fidelity training data used in numerical experiments.  Format is JavaScript Object Notation (JSON). 1. low_fidelity_training_data.json contains 74000 records 2. high_fidelity_training_data.json contains 36988 records Each record consists of a numerical id ("id"), (x,y,z) position tuples ("geometry") for C5H5 ordered as 5 carbon atoms followed by 5 hydrogen atoms, and corresponding potential energy ("energy"). Source: normal mode sampling around 2 wells, 1 transition state, and a set of IRCs as depicted in Figure 2. Usage: subsets of this data were used as needed to define different data amounts and different subset randomizations in Figures 5 through 8.

opencc-by-3.0-usMar 2023View details →

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Potential energy surfaces and rovibrational line lists for thiirane

Molpro restart files (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of thiirane and its fully deuterated isotopologue. Rovibrational line list (ASCII) for both molecules obtained from RVCI calculations. Data refer to the publication Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue (https://doi.org/10.1016/j.saa.2023.123083).

opencc-by-4.0Mar 2023View details →

MP2 potential energy surface of HeH2p

MP2 potential energy surface of HeH2p Authors: L.I. Vazquez-Salazar and M. Meuwly This repository contains the data to construct the potential energy surface at MP2 level with the basis set aug-cc-pVTZ for the HeH_{2}^{+} system obtained with the MOLPRO software. Inside the folder, detailed instructions are available.Contact For any questions, please contact  Markus Meuwly (m.meuwly@unibas.ch) or Luis Vazquez-Salazar (luisitza.vazquezsalazar@unibas.ch)  Reference Horn, K. P., Vazquez-Salazar, L. I., Koch, C. P., & Meuwly, M. (2023). Improving Potential Energy Surfaces Using Experimental Feshbach Resonance Tomography. arXiv preprint arXiv:2309.16491.

Potential energy surface and rovibrational line lists for thiopropynal

Molpro restart files (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of thiopropynal. Rovibrational line list (ASCII) obtained from RVCI calculations. Data refer to the publication Rovibrational calculations without model Hamiltonians: the infrared and microwave spectra of thiopropynal (https://doi.org/10.1002/qua.27378).

opencc-by-4.0Apr 2024View details →

Dataset for interface calculations as BSON mongodump and JSON formats for the publication: "High-throughput generation of potential energy surfaces for solid interfaces"

This dataset that contains the results presented in the journal article entitled "High-throughput generation of potential energy surfaces for solid interfaces" that was published in Volume 207 of the Elsevier journal Computational Materials Science. The dataset consists of a dump of a MongoDB database with a single collection that contains data on 6 solid interfaces including the generalized stacking fault energies, corrugation, interface distances and adhesion sites for the film and the substrate at minimum and maximum adhesion energy configurations, and images of the full potential energy surface (PES). The data is served in two different formats; a BSON mongodump folder that can be restored to a MongoDB instance using the mongorestore tool, and additionally as simple .json files. The contents are identical and the users are encouraged to choose the format that is convenient for them.

A neural network-based four-body potential energy surface for parahydrogen

We created an isotropic ab initio four-body potential energy surface (PES) for parahydrogen. The energies were calculated using the CCSD(T) method, with an AVDZ atom-centred basis set. This repository contains the input and output files for the ab initio calculations. A detailed description of the data is provided in the README.md file.

opencc-by-4.0Jul 2024View details →

Potential energy surfaces and rovibrational line lists for cyclopropenethione

Molpro restart files (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of cyclopropenethione. Rovibrational line list (ASCII) obtained from RVCI calculations. Data refer to the publication Hunting for sulfur-containing molecules in space: a spectroscopic characterization of cyclopropenethione based on high-level ab initio calculations (https://doi.org/10.3847/1538-4357/ad73a0).

Assessing many-body methods on the potential energy surface of the H2_2 hydrogen dimer

Density functional theory, RPA, and quantum Monte Carlo datasets produced for the "Assessing many-body methods on the potential energy surface of the H2_2 hydrogen dimer" paper submitted to the Journal of Chemical Physics and to the arXiv (https://arxiv.org).

opencc-by-4.0Oct 2022View details →

Potential energy surface and rovibrational line list for H2CS

Molpro restart file (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of H2CS. Line list (ASCII) for H2CS obtained from RVCI calculations. Data refer to the publication "Convergence of series expansions in rovibrational configuration interaction (RVCI) calculations" (<a href="https://doi.org/10.1063/5.0129828">https://doi.org/10.1063/5.0129828</a>).

opencc-by-4.0Dec 2022View details →

Potential energy surfaces and rovibrational line lists for propynal

Molpro restart file (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of propynal. Line list (ASCII) for propynal obtained from RVCI calculations. Data refer to the publication "A theoretical study of propynal under interstellar conditions and beyond, covering low frequency infrared spectra, spectroscopic constants and hot bands" (<a href="https://doi.org/10.1093/mnras/stad251">https://doi.org/10.1093/mnras/stad251</a> ).