ReadMe.txt
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GENERAL INFORMATION
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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
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SHARING/ACCESS INFORMATION
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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
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DATA & FILE OVERVIEW
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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
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METHODOLOGICAL INFORMATION
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For a description of methods used for generation of the data, see the three references cited above.
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DATA-SPECIFIC INFORMATION FOR: 20200423_N4_data_set.dat
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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",
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ACKNOWLEGMENTS
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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.