Datasets
- 21 results
Search results
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Electronic structure data for ³A' and A" N₂O
Truhlar, D. G., Lin, W., Varga, Z., Song, G. & Paukku, Y., Data Repository for the University of Minnesota, 2020
DOI: 10.13020/c66z-2z26, http://hdl.handle.net/11299/216938
Dataset
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PIPFit 2022
Yang, K. R., Varga, Z., Parker, K., Shu, Y. & Truhlar, D. G., Data Repository for the University of Minnesota, Feb 14 2022
https://hdl.handle.net/11299/226289
Dataset
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Adiabatic and Diabatic Energy Dataset for the Ground and First Excited Singlet States of CH3NH2
Parker, K. & Truhlar, D. G., Data Repository for the University of Minnesota, 2020
DOI: 10.13020/4f95-ex37, http://hdl.handle.net/11299/213731
Dataset
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Minnesota Solvation Database (MNSOL) version 2012
Venkatesan, G. A., Marenich, A. V., Kelly, C. P., Thompson, J. D., Hawkins, G. D., Chambers, C. C., Giesen, D. J., Winget, P., Cramer, C. & Truhlar, D. G., Data Repository for the University of Minnesota, 2020
DOI: 10.13020/3eks-j059, http://hdl.handle.net/11299/213300
Dataset
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Polyrate 2023: A Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics.
Meana-Pañeda, R., Zheng, J., Bao, J. L., Zhang, S., Lynch, B. J., Corchado, J. C., Chuang, Y.-Y., Fast, P. L., Hu, W.-P., Liu, Y.-P., Lynch, G. C., Nguyen, K. A., Jackels, C. F., Fernandez Ramos, A., Ellingson, B. A., Melissas, V. S., Villà, J., Rossi, I., Coitiño, E. L., Pu, J., Albu, T. V., Zhang, R. M., Xu, X., Ratkiewicz, A., Steckler, R., Garrett, B. C., Isaacson, A. D. & Truhlar, D. G., ZENODO, Sep 1 2023
DOI: 10.5281/zenodo.8309384, https://zenodo.org/record/8309384
Dataset
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ANT 2023.B: A Program for Adiabatic and Nonadiabatic Trajectories
Shu, Y., Zhang, L., Zheng, J., Li, Z. H., Jasper, A. W., Bonhommeau, D. A., Valero, R., Meana-Pañeda, R., Mielke, S. L., Varga, Z. & Truhlar, D. G., ZENODO, Oct 16 2023
DOI: 10.5281/zenodo.10011563, https://zenodo.org10011563
Dataset
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Geometries for Minnesota Database 2019
Verma, P. & Truhlar, D. G., Data Repository for the University of Minnesota, 2019
DOI: 10.13020/217y-8g32, http://hdl.handle.net/11299/208752
Dataset
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Electronic structure data of singlet N4
Varga, Z., Paukku, Y. & Truhlar, D. G., Data Repository for the University of Minnesota, 2020
DOI: 10.13020/776n-tf21, http://hdl.handle.net/11299/212658
Dataset
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SHARC-MN v3.1
Shu, Y., Zhang, L. & Truhlar, D. G., ZENODO, Oct 7 2024
DOI: 10.5281/zenodo.13899676, https://zenodo.org/records/13899676
Dataset
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Data Set for the Development and Testing of the MC23 Nonclassical-Energy Functional
Bao, J. J., Zhang, D., Zhang, S., Gagliardi, L. & Truhlar, D. G., ZENODO, Sep 20 2024
DOI: 10.5281/zenodo.10724676, https://zenodo.org/records/10724676
Dataset
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ANT 2023: A Program for Adiabatic and Nonadiabatic Trajectories
Shu, Y., Zhang, L., Zheng, J., Li, Z. H., Jasper, A. W., Bonhommeau, D. A., Valero, R., Meana-Pañeda, R., Mielke, S. L., Varga, Z. & Truhlar, D. G., ZENODO, 2023
DOI: 10.5281/zenodo.7807407, https://zenodo.org/record/7807407
Dataset
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SHARC-MN v2.0
Shu, Y., Zhang, L. & Truhlar, D. G., ZENODO, 2023
DOI: 10.5281/zenodo.7818894, https://zenodo.org/record/7818894
Dataset
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geometries and output files for CMS-PDFT gradient paper
Bao, J., Hermes, M. R., Scott, T. R., Sand, A. M., Lindh, R., Gagliardi, L. & Truhlar, D. G., ZENODO, 2022
DOI: 10.5281/zenodo.7020288, https://zenodo.org/record/7020288
Dataset
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SHARC-MN v3.0.1
Shu, Y., Zhang, L. & Truhlar, D. G., ZENODO, Aug 6 2024
DOI: 10.5281/zenodo.13234845, https://zenodo.org/records/13234845
Dataset
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Polyrate 2023: A Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics.
Meana-Pañeda, R., Zheng, J., Bao, J. L., Zhang, S., Lynch, B. J., Corchado, J. C., Chuang, Y.-Y., Fast, P. L., Hu, W.-P., Liu, Y.-P., Lynch, G. C., Nguyen, K. A., Jackels, C. F., Fernandez Ramos, A., Ellingson, B. A., Melissas, V. S., Villà, J., Rossi, I., Coitiño, E. L., Pu, J., Albu, T. V., Zhang, R. M., Xu, X., Ratkiewicz, A., Steckler, R., Garrett, B. C., Isaacson, A. D. & Truhlar, D. G., ZENODO, 2023
DOI: 10.5281/zenodo.8213313, https://zenodo.org/record/8213313
Dataset
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Pilgrim 2020.1
Ramos, A., Ferro-Costas, D. & Truhlar, D. G., Data Repository for the University of Minnesota, 2020
DOI: 10.13020/hhzs-3z47, http://hdl.handle.net/11299/212115
Dataset
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MOPAC 5.022mn
Stewart, J. J. P., Fiedlet, L. J., Zheng, J., Rossi, I., Hu, W.-P., Lynch, G. C., Liu, Y.-P., Zhang, P., Chuang, Y.-Y., Pu, J., Li, J., Fast, P. L., Cramer, C. J., Gao, J. & Truhlar, D. G., ZENODO, 2023
DOI: 10.5281/zenodo.8153079, https://zenodo.org/record/8153079
Dataset
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TUMME 2023: An Open-Source Master Equation Program for Chemical Kinetics
Zhang, R. M., Xu, X. & Truhlar, D. G., ZENODO, 2023
DOI: 10.5281/zenodo.7943284, https://zenodo.org/record/7943284
Dataset
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SHARC3.0: Surface Hopping Including Arbitrary Couplings – Program Package for Non-Adiabatic Dynamics
Mai, S., Avagliano, D., Heindl, M., Marquetand, P., Menger, M. F. S. J., Oppel, M., Plasser, F., Polonius, S., Ruckenbauer, M., Shu, Y., Truhlar, D. G., Zhang, L., Zobel, P. & González, L., ZENODO, 2023
DOI: 10.5281/zenodo.7828641, https://zenodo.org/record/7828641
Dataset
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geometries and output files for CMS-PDFT gradient paper
Bao, J., Hermes, M. R., Scott, T. R., Sand, A. M., Lindh, R., Gagliardi, L. & Truhlar, D. G., ZENODO, 2022
DOI: 10.5281/zenodo.6596227, https://zenodo.org/record/6596227
Dataset
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SHARC-MN v3.0
Shu, Y., Zhang, L. & Truhlar, D. G., ZENODO, Dec 10 2023
DOI: 10.5281/zenodo.10344984, https://zenodo.org10344984
Dataset