Model-Zoo

Dataset and PES in Published Papers.

Maintainer: mizu-bai

Prerequests

If you want to use the Gaussian interface, make sure you have Gaussian-PES installed.

Run

$ pip install git+git@github.com:CQPES/Gaussian-PES.git

or

$ git clone git@github.com:CQPES/Gaussian-PES.git
$ cd Gaussian-PES
$ pip install .

PES

CH4-MRCI-2015

Species

• CH₄

Reference

(1) Majumder, M.; Hegger, S. E.; Dawes, R.; Manzhos, S.; Wang, X.-G.; Tucker, C., Jr; Li, J.; Guo, H. Explicitly Correlated MRCI-F12 Potential Energy Surfaces for Methane Fit with Several Permutation Invariant Schemes and Full-Dimensional Vibrational Calculations. Mol. Phys. 2015, 113 (13–14), 1823–1833. https://doi.org/10.1080/00268976.2015.1015642.

H4CFO-CC-2019

Species

• H
• HF
• CH₃O
• CH₂OH
• CH₃OH

Channels

• F + CH₃OH → HF + CH₃O
• F + CH₃OH → HF + CH₂OH

Reference

(1) Lu, D.-D.; Xie, C.-J.; Li, J.; Guo, H. Rate Coefficients and Branching Ratio for Multi-Channel Hydrogen Abstractions from CH₃OH by F. Chin. J. Chem. Phys. 2019, 32 (1), 84–88. https://doi.org/10.1063/1674-0068/cjcp1811256.

(2) Lu, D.; Li, J.; Guo, H. Stereodynamical Control of Product Branching in Multi-Channel Barrierless Hydrogen Abstraction of CH₃OH by F. Chem. Sci. 2019, 10 (34), 7994–8001. https://doi.org/10.1039/c9sc02445j.

(3) Weichman, M. L.; DeVine, J. A.; Babin, M. C.; Li, J.; Guo, L.; Ma, J.; Guo, H.; Neumark, D. M. Feshbach Resonances in the Exit Channel of the F + CH₃OH → HF + CH₃O Reaction Observed Using Transition-State Spectroscopy. Nat. Chem. 2017, 9 (10), 950–955. https://doi.org/10.1038/nchem.2804.

H4CClO-CC-2020

Species

• H
• HCl
• CH₃O
• CH₂OH
• CH₃OH

Channels

• Cl + CH₃OH → HCl + CH₃O
• Cl + CH₃OH → HCl + CH₂OH

Reference

(1) Lu, D.; Li, J.; Guo, H. Comprehensive Investigations of the Cl + CH₃OH → HCl + CH₃O/CH₂OH Reaction: Validation of Experiment and Dynamic Insights. CCS Chem. 2020, 2 (5), 882–894. https://doi.org/10.31635/ccschem.020.202000195.

H5CO-CC-2020

Species

• H
• H₂
• H₂O
• CH₃
• CH₃O
• CH₂OH
• CH₃OH

Channels

• H + CH₃OH → H₂ + CH₃O
• H + CH₃OH → H₂ + CH₂OH
• H + CH₃OH → H₂O + CH₃

Reference

(1) Lu, D.; Behler, J.; Li, J. Accurate Global Potential Energy Surfaces for the H + CH₃OH Reaction by Neural Network Fitting with Permutation Invariance. J. Phys. Chem. A 2020, 124 (28), 5737–5745. https://doi.org/10.1021/acs.jpca.0c04182.

NH4-anion-CC-2022

Species

• H^-
• H₂
• NH₂^-
• NH₃

Channels

• H₂ + NH₂^- → H^- + NH₃
• H^- + NH₃ → H^- + NH₃
• H^- + NH₃ → NH₄^-

Reference

(1) Song, K.; Song, H.; Li, J. Validating Experiments for the Reaction H₂ + NH₂⁻ by Dynamical Calculations on an Accurate Full-Dimensional Potential Energy Surface. Phys. Chem. Chem. Phys. 2022, 24 (17), 10160–10167. https://doi.org/10.1039/d2cp00870j.

H4SiCl-CC-2022

Species

• H
• Cl
• H₂
• HCl
• SiH₃
• SiH₂Cl
• SiH₄
• SiH₃Cl

Channels

• Cl + SiH₄ → HCl + SiH₃
• H + SiH₃Cl → H₂ + SiH₂Cl
• HCl + SiH₃ → H + SiH₃Cl

Reference

(1) Xu, X.; Li, J. Deciphering Dynamics of the Cl + SiH₄ → H + SiH₃Cl Reaction on a Machine Learning Made Globally Accurate Full-Dimensional Potential Energy Surface. J. Phys. Chem. A 2022, 126 (37), 6456–6466. https://doi.org/10.1021/acs.jpca.2c05417.

H4O-CC-MRCI-2022

Species

• H₂
• H₂O

Channels

• H₂ + H′₂O → HH′ + HOH′

Reference

(1) Li, J.; Liu, Y.; Guo, H.; Li, J. An Accurate Full-Dimensional H₄O Potential Energy Surface and Dynamics of an Exchange Reaction. Phys. Chem. Chem. Phys. 2022, 24 (44), 27548–27557. https://doi.org/10.1039/d2cp04521d.

H4S2-CC-2024

Species

• H₂S

Channels

• H₂S + H′₂S′ → HH′S + HH′S′

Reference

(1) Deng, F.; Liu, Y.; Li, J.; Li, J. An Accurate Full-Dimensional Potential Energy Surface of the Hydrogen Sulfide Dimer System and Its Kinetics for the Hydrogen Exchange Channel. Mol. Phys. 2024. https://doi.org/10.1080/00268976.2024.2438329.

CH3CN-CC-2025

Species

• CH₃CN
• CH₃NC

Reference

(1) Li, J.; Li, J.; Li, J. Full-Dimensional Accurate Potential Energy Surface and Dynamics for the Unimolecular Isomerization Reaction CH3NC ⇌ CH3CN. J. Chem. Phys. 2025, 162 (1). https://doi.org/10.1063/5.0245188.