This readme.txt file was generated on 2021-05-05 by Daniel Graham ------------------- GENERAL INFORMATION ------------------- 1. Title of Dataset Data for "Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities" 2. Author Information Principal Investigator Contact Information Name: Jason D. Goodpaster Institution: University of Minnesota Address: Smith Hall, 207 Pleasant St SE, Minneapolis, MN 55455-0431 Email: jgoodpas@umn.edu ORCID: 0000-0001-6461-4501 Associate or Co-investigator Contact Information Name: Daniel S. Graham Institution: University of Minnesota Address: Smith Hall, 207 Pleasant St SE, Minneapolis, MN 55455-0431 Email: graha682@umn.edu ORCID: 0000-0002-3661-8473 Associate or Co-investigator Contact Information Name: Xuelan Wen Institution: University of Minnesota Address: Smith Hall, 207 Pleasant St SE, Minneapolis, MN 55455-0431 Email: wenxx207@umn.edu ORCID: 0000-0002-7151-6157 Associate or Co-investigator Contact Information Name: Dhabih Chulhai Institution: University of Indianapolis Address: 1400 E Hanna Ave, Indianapolis, IN 46227 Email: chulhaid@uindy.edu ORCID: 0000-0003-0647-9748 3. Date of data collection: 2019-07 through 2021-04 4. Geographic location of data collection (where was data collected?): Minnesota Supercomputing Institute 5. Information about funding sources that supported the collection of the data: This research was carried out within the Nanoporous Materials Genome Center, which is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences under Award DE-FG02-17ER16362. The authors acknowledge the Minnesota Supercomputing Institute (MSI) at the University of Minnesota and the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, for providing resources that contributed to the results reported within this dataset. -------------------------- SHARING/ACCESS INFORMATION -------------------------- 1. Licenses/restrictions placed on the data: CC0 1.0 Universal (CC0 1.0) 2. Links to publications that cite or use the data: 3. Links to other publicly accessible locations of the data: 4. Links/relationships to ancillary data sets: 5. Was data derived from another source? If yes, list source(s): 6. Recommended citation for the data: Graham, Daniel S; Wen, Xuelan; Chulhai, Dhabih V; Goodpaster, Jason D. (2021). Data for Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities. Retrieved from the Data Repository for the University of Minnesota, https://doi.org/10.13020/3dwv-wv71. --------------------- DATA & FILE OVERVIEW --------------------- 1. File List A. Filename: README.txt Short description: A text file describing the organization of the dataset. B. Filename: 2021_openShellHuzinagaPaper.zip Short description: A zipped file containing output files relevant to the affiliated paper. Files are organized in the following directories: - fe_mof_74: CASPT2-in-M06 embedding results for hydrogen adsorption to a quintet spin MOF74 metal node cluster. - fe_ste: CCSD(T)-in-DFT embedding results spin transition energies of two Fe cluster models. - sn2: CCSD(T)-in-M06 embedding results for Sn2 activation energy of a primary carbon. - thiolene: CCSD(T)-in-M06 embedding results thiol-ene reaction energy. 2. Relationship between files: README.txt defines the organization and important information about 2021_openShellHuzinagaPaper.zip dataset. 3. Additional related data collected that was not included in the current data package: None 4. Are there multiple versions of the dataset? no -------------------------- METHODOLOGICAL INFORMATION -------------------------- 1. Description of methods used for collection/generation of data: QSoME Open source embedding package was used for collection of out files. https://github.com/Goodpaster/QSoME Molpro 2019.2 was used for files with molpro specification. https://www.molpro.net/ 2. Methods for processing the data: None 3. Instrument- or software-specific information needed to interpret the data: To view orbitals stored in molden files, must use a viewer such as jmol. 4. Standards and calibration information, if appropriate: All energies are reported in Hartree unless otherwise specified. XYZ coordinates are reported in Angstroms 5. Environmental/experimental conditions: 6. Describe any quality-assurance procedures performed on the data: 7. People involved with sample collection, processing, analysis and/or submission: All authors mentioned previously. ------------------------- DATA TREE -------------------------- \---2021_openShellHuzinagaPaper +---fe_mof_74 | +---canon | | 201910_augccpVDZ_caspt2_fe_bare_quintet.out | | 201910_augccpVDZ_caspt2_fe_bare_quintet_molpro.out | | 201910_augccpVDZ_caspt2_fe_h2_quintet.out | | 201910_augccpVDZ_caspt2_fe_h2_quintet_molpro.out | | 201910_ccpVDZ_caspt2_fe_bare_quintet.out | | 201910_ccpVDZ_caspt2_fe_bare_quintet_molpro.out | | 201910_ccpVDZ_caspt2_fe_h2_quintet.out | | 201910_ccpVDZ_caspt2_fe_h2_quintet_molpro.out | | 201910_ccpVTZ_caspt2_fe_bare_quintet.out | | 201910_ccpVTZ_caspt2_fe_bare_quintet_molpro.out | | 201910_ccpVTZ_caspt2_fe_h2_quintet.out | | 201910_ccpVTZ_caspt2_fe_h2_quintet_molpro.out | | | +---embed | | +---restricted | | | 202001_augccpVDZ_caspt2_m06_1_fe_bare.out | | | 202001_augccpVDZ_caspt2_m06_1_fe_bare_molpro.out | | | 202001_augccpVDZ_caspt2_m06_1_fe_h2.out | | | 202001_augccpVDZ_caspt2_m06_1_fe_h2_molpro.out | | | 202001_augccpVDZ_caspt2_m06_2_fe_bare.out | | | 202001_augccpVDZ_caspt2_m06_2_fe_bare_molpro.out | | | 202001_augccpVDZ_caspt2_m06_2_fe_h2.out | | | 202001_augccpVDZ_caspt2_m06_2_fe_h2_molpro.out | | | 202001_augccpVDZ_caspt2_m06_3_fe_bare.out | | | 202001_augccpVDZ_caspt2_m06_3_fe_bare_molpro.out | | | 202001_augccpVDZ_caspt2_m06_3_fe_h2.out | | | 202001_augccpVDZ_caspt2_m06_3_fe_h2_molpro.out | | | 202001_ccpVDZ_caspt2_m06_1_fe_bare.out | | | 202001_ccpVDZ_caspt2_m06_1_fe_bare_molpro.out | | | 202001_ccpVDZ_caspt2_m06_1_fe_h2.out | | | 202001_ccpVDZ_caspt2_m06_1_fe_h2_molpro.out | | | 202001_ccpVDZ_caspt2_m06_2_fe_bare.out | | | 202001_ccpVDZ_caspt2_m06_2_fe_bare_molpro.out | | | 202001_ccpVDZ_caspt2_m06_2_fe_h2.out | | | 202001_ccpVDZ_caspt2_m06_2_fe_h2_molpro.out | | | 202001_ccpVDZ_caspt2_m06_3_fe_bare.out | | | 202001_ccpVDZ_caspt2_m06_3_fe_bare_molpro.out | | | 202001_ccpVDZ_caspt2_m06_3_fe_h2.out | | | 202001_ccpVDZ_caspt2_m06_3_fe_h2_molpro.out | | | 202001_ccpVTZ_caspt2_m06_1_fe_bare.out | | | 202001_ccpVTZ_caspt2_m06_1_fe_bare_molpro.out | | | 202001_ccpVTZ_caspt2_m06_1_fe_h2.out | | | 202001_ccpVTZ_caspt2_m06_1_fe_h2_molpro.out | | | 202001_ccpVTZ_caspt2_m06_2_fe_bare.out | | | 202001_ccpVTZ_caspt2_m06_2_fe_bare_molpro.out | | | 202001_ccpVTZ_caspt2_m06_2_fe_h2.out | | | 202001_ccpVTZ_caspt2_m06_2_fe_h2_molpro.out | | | 202001_ccpVTZ_caspt2_m06_3_fe_bare.out | | | 202001_ccpVTZ_caspt2_m06_3_fe_bare_molpro.out | | | 202001_ccpVTZ_caspt2_m06_3_fe_h2.out | | | 202001_ccpVTZ_caspt2_m06_3_fe_h2_molpro.out | | | | | \---unrestricted | | 202001_augccpVDZ_caspt2_m06_1_fe_bare.out | | 202001_augccpVDZ_caspt2_m06_1_fe_bare_molpro.out | | 202001_augccpVDZ_caspt2_m06_1_fe_h2.out | | 202001_augccpVDZ_caspt2_m06_1_fe_h2_molpro.out | | 202001_augccpVDZ_caspt2_m06_2_fe_bare.out | | 202001_augccpVDZ_caspt2_m06_2_fe_bare_molpro.out | | 202001_augccpVDZ_caspt2_m06_2_fe_h2.out | | 202001_augccpVDZ_caspt2_m06_2_fe_h2_molpro.out | | 202001_augccpVDZ_caspt2_m06_3_fe_bare.out | | 202001_augccpVDZ_caspt2_m06_3_fe_bare_molpro.out | | 202001_augccpVDZ_caspt2_m06_3_fe_h2.out | | 202001_augccpVDZ_caspt2_m06_3_fe_h2_molpro.out | | 202001_ccpVDZ_caspt2_m06_1_fe_bare.out | | 202001_ccpVDZ_caspt2_m06_1_fe_bare_molpro.out | | 202001_ccpVDZ_caspt2_m06_1_fe_h2.out | | 202001_ccpVDZ_caspt2_m06_1_fe_h2_molpro.out | | 202001_ccpVDZ_caspt2_m06_2_fe_bare.out | | 202001_ccpVDZ_caspt2_m06_2_fe_bare_molpro.out | | 202001_ccpVDZ_caspt2_m06_2_fe_h2.out | | 202001_ccpVDZ_caspt2_m06_2_fe_h2_molpro.out | | 202001_ccpVDZ_caspt2_m06_3_fe_bare.out | | 202001_ccpVDZ_caspt2_m06_3_fe_bare_molpro.out | | 202001_ccpVDZ_caspt2_m06_3_fe_h2.out | | 202001_ccpVDZ_caspt2_m06_3_fe_h2_molpro.out | | 202001_ccpVTZ_caspt2_m06_1_fe_bare.out | | 202001_ccpVTZ_caspt2_m06_1_fe_bare_molpro.out | | 202001_ccpVTZ_caspt2_m06_1_fe_h2.out | | 202001_ccpVTZ_caspt2_m06_1_fe_h2_molpro.out | | 202001_ccpVTZ_caspt2_m06_2_fe_bare.out | | 202001_ccpVTZ_caspt2_m06_2_fe_bare_molpro.out | | 202001_ccpVTZ_caspt2_m06_2_fe_h2.out | | 202001_ccpVTZ_caspt2_m06_2_fe_h2_molpro.out | | 202001_ccpVTZ_caspt2_m06_3_fe_bare.out | | 202001_ccpVTZ_caspt2_m06_3_fe_bare_molpro.out | | 202001_ccpVTZ_caspt2_m06_3_fe_h2.out | | 202001_ccpVTZ_caspt2_m06_3_fe_h2_molpro.out | | | \---geom | 201909_bare_fe_mof74.xyz | 201909_h2_fe_mof74.xyz | +---fe_ste | +---canon | | 202007_sys_1_ccsdt_quart.out | | 202007_sys_1_ccsdt_sextet.out | | 202007_sys_2_ccsdt_doub.out | | 202007_sys_2_ccsdt_quart.out | | | +---embed | | +---sys_1 | | | 202007_ccsdt_b3lyp_quartet_1.out | | | 202007_ccsdt_b3lyp_sextet_1.out | | | 202007_ccsdt_lda_quartet_1.out | | | 202007_ccsdt_lda_sextet_1.out | | | 202007_ccsdt_m06_quartet_1.out | | | 202007_ccsdt_m06_sextet_1.out | | | 202007_ccsdt_m11l_quartet_1.out | | | 202007_ccsdt_m11l_sextet_1.out | | | 202007_ccsdt_mn15l_quartet_1.out | | | 202007_ccsdt_mn15l_sextet_1.out | | | 202007_ccsdt_opbe_quartet_1.out | | | 202007_ccsdt_opbe_sextet_1.out | | | 202007_ccsdt_wb97xd_quartet_1.out | | | 202007_ccsdt_wb97xd_sextet_1.out | | | | | \---sys_2 | | 202007_ccsdt_b3lyp_doub_1.out | | 202007_ccsdt_b3lyp_doub_2.out | | 202007_ccsdt_b3lyp_quart_1.out | | 202007_ccsdt_b3lyp_quart_2.out | | 202007_ccsdt_lda_doub_2.out | | 202007_ccsdt_lda_quart_2.out | | 202007_ccsdt_m06_doub_2.out | | 202007_ccsdt_m06_quart_2.out | | 202007_ccsdt_m11L_doub_1.out | | 202007_ccsdt_m11L_doub_2.out | | 202007_ccsdt_m11L_quart_1.out | | 202007_ccsdt_m11L_quart_2.out | | 202007_ccsdt_mn15l_doub_2.out | | 202007_ccsdt_mn15l_quart_2.out | | 202007_ccsdt_opbe_doub_2.out | | 202007_ccsdt_opbe_quart_2.out | | 202007_ccsdt_wb97xd_doub_2.out | | 202007_ccsdt_wb97xd_quart_2.out | | | \---geom | complex_1_sex.xyz | complex_2_doub.xyz | +---sn2 | +---canon | | 201911_augccpVDZ_ccsdt_chlorofluoroheptane.out | | 201911_augccpVDZ_ccsdt_chloroheptane.out | | 201911_ccpVDZ_ccsdt_chlorofluoroheptane.out | | 201911_ccpVDZ_ccsdt_chloroheptane.out | | 201911_ccpVTZ_ccsdt_chlorofluoroheptane.out | | 201911_ccpVTZ_ccsdt_chloroheptane.out | | | +---embed | | +---charged | | | 202010_augccpVDZ_m06_ccsdt_ft_1_chlorofluoroheptane.out | | | 202010_augccpVDZ_m06_ccsdt_ft_1_chloroheptane.out | | | 202010_augccpVDZ_m06_ccsdt_ft_2_chlorofluoroheptane.out | | | 202010_augccpVDZ_m06_ccsdt_ft_2_chloroheptane.out | | | 202010_augccpVDZ_m06_ccsdt_ft_3_chlorofluoroheptane.out | | | 202010_augccpVDZ_m06_ccsdt_ft_3_chloroheptane.out | | | 202010_augccpVDZ_m06_ccsdt_ft_4_chlorofluoroheptane.out | | | 202010_augccpVDZ_m06_ccsdt_ft_4_chloroheptane.out | | | 202010_augccpVDZ_m06_ccsdt_ft_5_chlorofluoroheptane.out | | | 202010_augccpVDZ_m06_ccsdt_ft_5_chloroheptane.out | | | 202010_augccpVDZ_m06_ccsdt_ft_6_chlorofluoroheptane.out | | | 202010_augccpVDZ_m06_ccsdt_ft_6_chloroheptane.out | | | 202010_ccpVDZ_m06_ccsdt_ft_1_chlorofluoroheptane.out | | | 202010_ccpVDZ_m06_ccsdt_ft_1_chloroheptane.out | | | 202010_ccpVDZ_m06_ccsdt_ft_2_chlorofluoroheptane.out | | | 202010_ccpVDZ_m06_ccsdt_ft_2_chloroheptane.out | | | 202010_ccpVDZ_m06_ccsdt_ft_3_chlorofluoroheptane.out | | | 202010_ccpVDZ_m06_ccsdt_ft_3_chloroheptane.out | | | 202010_ccpVDZ_m06_ccsdt_ft_4_chlorofluoroheptane.out | | | 202010_ccpVDZ_m06_ccsdt_ft_4_chloroheptane.out | | | 202010_ccpVDZ_m06_ccsdt_ft_5_chlorofluoroheptane.out | | | 202010_ccpVDZ_m06_ccsdt_ft_5_chloroheptane.out | | | 202010_ccpVDZ_m06_ccsdt_ft_6_chlorofluoroheptane.out | | | 202010_ccpVDZ_m06_ccsdt_ft_6_chloroheptane.out | | | 202010_ccpVTZ_m06_ccsdt_ft_1_chlorofluoroheptane.out | | | 202010_ccpVTZ_m06_ccsdt_ft_1_chloroheptane.out | | | 202010_ccpVTZ_m06_ccsdt_ft_2_chlorofluoroheptane.out | | | 202010_ccpVTZ_m06_ccsdt_ft_2_chloroheptane.out | | | 202010_ccpVTZ_m06_ccsdt_ft_3_chlorofluoroheptane.out | | | 202010_ccpVTZ_m06_ccsdt_ft_3_chloroheptane.out | | | 202010_ccpVTZ_m06_ccsdt_ft_4_chlorofluoroheptane.out | | | 202010_ccpVTZ_m06_ccsdt_ft_4_chloroheptane.out | | | 202010_ccpVTZ_m06_ccsdt_ft_5_chlorofluoroheptane.out | | | 202010_ccpVTZ_m06_ccsdt_ft_5_chloroheptane.out | | | 202010_ccpVTZ_m06_ccsdt_ft_6_chlorofluoroheptane.out | | | 202010_ccpVTZ_m06_ccsdt_ft_6_chloroheptane.out | | | | | \---spin | | 202010_augccpVDZ_m06_ccsdt_ft_1_chlorofluoroheptane.out | | 202010_augccpVDZ_m06_ccsdt_ft_1_chloroheptane.out | | 202010_augccpVDZ_m06_ccsdt_ft_2_chlorofluoroheptane.out | | 202010_augccpVDZ_m06_ccsdt_ft_2_chloroheptane.out | | 202010_augccpVDZ_m06_ccsdt_ft_3_chlorofluoroheptane.out | | 202010_augccpVDZ_m06_ccsdt_ft_3_chloroheptane.out | | 202010_augccpVDZ_m06_ccsdt_ft_4_chlorofluoroheptane.out | | 202010_augccpVDZ_m06_ccsdt_ft_4_chloroheptane.out | | 202010_augccpVDZ_m06_ccsdt_ft_5_chlorofluoroheptane.out | | 202010_augccpVDZ_m06_ccsdt_ft_5_chloroheptane.out | | 202010_augccpVDZ_m06_ccsdt_ft_6_chlorofluoroheptane.out | | 202010_augccpVDZ_m06_ccsdt_ft_6_chloroheptane.out | | 202010_ccpVDZ_m06_ccsdt_ft_1_chlorofluoroheptane.out | | 202010_ccpVDZ_m06_ccsdt_ft_1_chloroheptane.out | | 202010_ccpVDZ_m06_ccsdt_ft_2_chlorofluoroheptane.out | | 202010_ccpVDZ_m06_ccsdt_ft_2_chloroheptane.out | | 202010_ccpVDZ_m06_ccsdt_ft_3_chlorofluoroheptane.out | | 202010_ccpVDZ_m06_ccsdt_ft_3_chloroheptane.out | | 202010_ccpVDZ_m06_ccsdt_ft_4_chlorofluoroheptane.out | | 202010_ccpVDZ_m06_ccsdt_ft_4_chloroheptane.out | | 202010_ccpVDZ_m06_ccsdt_ft_5_chlorofluoroheptane.out | | 202010_ccpVDZ_m06_ccsdt_ft_5_chloroheptane.out | | 202010_ccpVDZ_m06_ccsdt_ft_6_chlorofluoroheptane.out | | 202010_ccpVDZ_m06_ccsdt_ft_6_chloroheptane.out | | 202010_ccpVTZ_m06_ccsdt_ft_1_chlorofluoroheptane.out | | 202010_ccpVTZ_m06_ccsdt_ft_1_chloroheptane.out | | 202010_ccpVTZ_m06_ccsdt_ft_2_chlorofluoroheptane.out | | 202010_ccpVTZ_m06_ccsdt_ft_2_chloroheptane.out | | 202010_ccpVTZ_m06_ccsdt_ft_3_chlorofluoroheptane.out | | 202010_ccpVTZ_m06_ccsdt_ft_3_chloroheptane.out | | 202010_ccpVTZ_m06_ccsdt_ft_4_chlorofluoroheptane.out | | 202010_ccpVTZ_m06_ccsdt_ft_4_chloroheptane.out | | 202010_ccpVTZ_m06_ccsdt_ft_5_chlorofluoroheptane.out | | 202010_ccpVTZ_m06_ccsdt_ft_5_chloroheptane.out | | 202010_ccpVTZ_m06_ccsdt_ft_6_chlorofluoroheptane.out | | 202010_ccpVTZ_m06_ccsdt_ft_6_chloroheptane.out | | | \---geom | 20170630_chloroflouroheptane.xyz | 20170630_chloroheptane.xyz | info.txt | \---thiolene +---canon | +---restricted | | 201910_augccpVDZ_1thiolpentane_react.out | | 201910_augccpVDZ_1thiolpentane_react_molpro.out | | 201910_augccpVDZ_3thioetherheptane_prod.out | | 201910_augccpVDZ_3thioetherheptane_prod_molpro.out | | 201910_ccpVDZ_1thiolpentane_react.out | | 201910_ccpVDZ_1thiolpentane_react_molpro.out | | 201910_ccpVDZ_3thioetherheptane_prod.out | | 201910_ccpVDZ_3thioetherheptane_prod_molpro.out | | 201910_ccpVTZ_1thiolpentane_react.out | | 201910_ccpVTZ_1thiolpentane_react_molpro.out | | 201910_ccpVTZ_3thioetherheptane_prod.out | | 201910_ccpVTZ_3thioetherheptane_prod_molpro.out | | | \---unrestricted | 201910_augccpVDZ_1thiolpentane_react.out | 201910_augccpVDZ_3thioetherheptane_prod.out | 201910_ccpVDZ_1thiolpentane_react.out | 201910_ccpVDZ_3thioetherheptane_prod.out | 201910_ccpVTZ_1thiolpentane_react.out | 201910_ccpVTZ_3thioetherheptane_prod.out | +---embed | +---restricted | | 201911_augccpVDZ_rccsdt_1_thiolprod.out | | 201911_augccpVDZ_rccsdt_1_thiolreact.out | | 201911_augccpVDZ_rccsdt_2_thiolprod.out | | 201911_augccpVDZ_rccsdt_2_thiolreact.out | | 201911_augccpVDZ_rccsdt_3_thiolprod.out | | 201911_augccpVDZ_rccsdt_3_thiolreact.out | | 201911_augccpVDZ_rccsdt_4_thiolprod.out | | 201911_augccpVDZ_rccsdt_4_thiolreact.out | | 201911_augccpVDZ_rccsdt_5_thiolprod.out | | 201911_augccpVDZ_rccsdt_5_thiolreact.out | | 201911_ccpVDZ_rccsdt_1_thiolprod.out | | 201911_ccpVDZ_rccsdt_1_thiolreact.out | | 201911_ccpVDZ_rccsdt_2_thiolprod.out | | 201911_ccpVDZ_rccsdt_2_thiolreact.out | | 201911_ccpVDZ_rccsdt_3_thiolprod.out | | 201911_ccpVDZ_rccsdt_3_thiolreact.out | | 201911_ccpVDZ_rccsdt_4_thiolprod.out | | 201911_ccpVDZ_rccsdt_4_thiolreact.out | | 201911_ccpVDZ_rccsdt_5_thiolprod.out | | 201911_ccpVDZ_rccsdt_5_thiolreact.out | | 201911_ccpVTZ_rccsdt_1_thiolprod.out | | 201911_ccpVTZ_rccsdt_1_thiolreact.out | | 201911_ccpVTZ_rccsdt_2_thiolprod.out | | 201911_ccpVTZ_rccsdt_2_thiolreact.out | | 201911_ccpVTZ_rccsdt_3_thiolprod.out | | 201911_ccpVTZ_rccsdt_3_thiolreact.out | | 201911_ccpVTZ_rccsdt_4_thiolprod.out | | 201911_ccpVTZ_rccsdt_4_thiolreact.out | | 201911_ccpVTZ_rccsdt_5_thiolprod.out | | 201911_ccpVTZ_rccsdt_5_thiolreact.out | | | \---unrestricted | 201911_augccpVDZ_rccsdt_1_thiolprod.out | 201911_augccpVDZ_rccsdt_1_thiolreact.out | 201911_augccpVDZ_rccsdt_2_thiolprod.out | 201911_augccpVDZ_rccsdt_2_thiolreact.out | 201911_augccpVDZ_rccsdt_3_thiolprod.out | 201911_augccpVDZ_rccsdt_3_thiolreact.out | 201911_augccpVDZ_rccsdt_4_thiolprod.out | 201911_augccpVDZ_rccsdt_4_thiolreact.out | 201911_augccpVDZ_rccsdt_5_thiolprod.out | 201911_augccpVDZ_rccsdt_5_thiolreact.out | 201911_ccpVDZ_rccsdt_1_thiolprod.out | 201911_ccpVDZ_rccsdt_1_thiolreact.out | 201911_ccpVDZ_rccsdt_2_thiolprod.out | 201911_ccpVDZ_rccsdt_2_thiolreact.out | 201911_ccpVDZ_rccsdt_3_thiolprod.out | 201911_ccpVDZ_rccsdt_3_thiolreact.out | 201911_ccpVDZ_rccsdt_4_thiolprod.out | 201911_ccpVDZ_rccsdt_4_thiolreact.out | 201911_ccpVDZ_rccsdt_5_thiolprod.out | 201911_ccpVDZ_rccsdt_5_thiolreact.out | 201911_ccpVTZ_rccsdt_1_thiolprod.out | 201911_ccpVTZ_rccsdt_1_thiolreact.out | 201911_ccpVTZ_rccsdt_2_thiolprod.out | 201911_ccpVTZ_rccsdt_2_thiolreact.out | 201911_ccpVTZ_rccsdt_3_thiolprod.out | 201911_ccpVTZ_rccsdt_3_thiolreact.out | 201911_ccpVTZ_rccsdt_4_thiolprod.out | 201911_ccpVTZ_rccsdt_4_thiolreact.out | 201911_ccpVTZ_rccsdt_5_thiolprod.out | 201911_ccpVTZ_rccsdt_5_thiolreact.out | \---geom 1thiolpentane_reactant.xyz 3thioether_heptane_product.xyz info.txt