ReadMe.txt ------------------- GENERAL INFORMATION ------------------- 1. Title of Dataset: Electronic structure data of singlet N_4 Location: Data Repository for U of M (DRUM) Permanent handle: http://hdl.handle.net/11299/212658 Date of deposit: April 29, 2020 2. Author Information Lead Author Contact Information Name: Zoltan Varga Institution: University of Minnesota Address:J-12, 139 Smith Hall, 207 Pleasant St SE, Minneapolis, MN 55455-0431 Email: zvarga@umn.edu ORCID: 0000-0002-9324-798X Co-investigator Information Name: Yuliya Paukku Institution at time work was done: University of Minnesota ORCID: 0000-0002-2621-4037 Principal Investigator Contact Information Name: Donald G. Truhlar Institution: University of Minnesota Address: 139 Smith Hall, 207 Pleasant St SE, Minneapolis, MN 55455-0431 Email: truhlar@umn.edu ORCID: 0000-0002-7742-7294 3. Date range of data collection 2011-2020 4. Geographic location of data collection (where was data collected?): Minneapolis, MN 5. Information about funding sources that supported the collection of the data: Air Force Office of Scientific Research -------------------------- SHARING/ACCESS INFORMATION -------------------------- 1. Licenses/restrictions placed on the data: CC BY 2.0 2. Links to publications that cite or use the data: 2.A. “Global Ab Initio Ground-State Potential Energy Surface of N_4,” Y. Paukku, K. R. Yang, Z. Varga, and D. G. Truhlar, Journal of Chemical Physics 139, 044309/1-8 (2013). doi.org/10.1063/1.4811653. Erratum: Journal of Chemical Physics 140, 019903 (2014). doi.org/10.1063/1.4861562 2.B. “An Improved Potential Energy Surface and Multi-Temperature Quasiclassical Trajectory Calculations of N_2 + N_2 Dissociation Reactions,” J. Bender, P. Valentini, I. Nompelis, Y. Paukku, Z. Varga, D. G. Truhlar, T. Schwartzentruber, and G. Candler, Journal of Chemical Physics 143, 054304/1-23 (2015). doi.org/10.1063/1.4927571 2.C. “Many-Body Permutationally-Invariant-Polynomial Neural-Network Potential Energy Surface for N_4,” J. Li, Z. Varga, D. G. Truhlar, and H. Guo, to be published. 3. Links to other publicly accessible locations of the data: -NA- 4. Links/relationships to ancillary data sets: -NA- 5. Was data derived from another source? No 6. Recommended citation for the data: Varga, Zoltan; Paukku, Yuliya; Truhlar, Donald G. (2020). Electronic structure data of singlet N4 . Retrieved from the Data Repository for the University of Minnesota, https://doi.org/10.13020/776n-tf21 --------------------- DATA & FILE OVERVIEW --------------------- 1. File List 1.A. Filename: ReadMe.txt Short description: This file 1.B. Filename: 20200423_N4_data_set.dat Short description: File contains electronic structure energies (in kcal/mol) of 21406 geometry points of N_4. Each geometry is specified by the Cartesian coordinates of the four atoms in Å. 2. Are there multiple versions of the dataset? No -------------------------- METHODOLOGICAL INFORMATION -------------------------- For a description of methods used for generation of the data, see the three references cited above. ------------------------------------------------------- DATA-SPECIFIC INFORMATION FOR: 20200423_N4_data_set.dat ------------------------------------------------------- 1. The data for each geometry is on five lines: Line 1: id, Energy [in kcal/mol] Lines 2 - 5: Cartesian coordinates [in Å] In the data set, each geometry is specified by the 12 Cartesian coordinates giving the positions of the four nitrogen atoms. 2. Number of geometries: 21406 Final update of data was made on Jan. 20. 2020 All energies are less than 2000 kcal/mol. 3. Data set information: [All point index ranges are inclusive] points 1 through 15365 (15365 points): N2+N2 scans: T,T2,H,Z,I,X,A points 15366 through 16382 ( 1017 points): N3+ N scans: N3+2N linear: L2,L2+,L2- 2N3+2N bent: L3,L3+,L3- 4N3+4N bent: L4,L4-,L4+ points 16383 through 16435 ( 53 points): extra linear N3+N point stationary points random points, points from 4 smooth paths for testing N2+N2 scans: large-separation points 16436 through 16534 ( 99 points): non-planar points points 16535 through 17513 ( 979 points): trajectory points points 17514 through 18103 ( 590 points): linear check, N3 + N points points 18104 through 19026 ( 923 points): wrong trajectory points, additional scans points 19027 through 19222 ( 196 points): N2+N2,N2+2N,4N points points 19223 through 19235 ( 13 points): vdW geometries points 19236 through 21406 ( 2171 points): additional scans 4. Information of electronic structure calculations: Points 1-19222 and 19336-21406 were calculated by the CASPT2 method with the maug-cc-pVTZ bas set, using the program Molpro versions 2010.1 and 2015.1 with the keywords 12e/12o, g4, and shift=0.30. Points 19223-19235 were calculated by the CCSD(T) method with the aug-cc-pVTZ basis set using the program Gaussian 16; the energies of points 19229-19235 are shifted by shiftd by +11.92 kcal/mol, which equals D_e(experimental) minus D_e(CCSD(T)). The energies were not modified with any SEC or DSEC correction. The original CASPT2 energies in a.u. can be obtained by converting the relative energies in kcal/mol to a.u. and adding them to the reference energy (-218.40801323 a.u.). 5. Conversion factors Use the following conversion factors when manipulating this data: 1 bohr = 0.52917721092d0 Å 1 hartree = 627.509474d0 kcal/mol 1 kcal/mol = 0.159360144d-2 hartree 1 hartree/bohr = 1185.82105d0 kcal mol^-1 Å^-1 1 kcal mol^-1 Å^-1 = 0.843297564E-3 hartree/bohr These conversion factors are from the CRC Handbook of Chemistry and Physics, 94th edition, 2013-2014, Section 1, "CODATA recommended values of the fundamental physical constants: 2010", -------------------------- ACKNOWLEGMENTS -------------------------- The authors are grateful to Wanda Marsolek for assistance in curating the dataset. The calculation, collection, and deposit of this data set were supported in part by the Air Force Office of Scientific Research.