BOTnet_ACAC_2022_isolated ...
Energies of the isolated atoms evalauted at the reference DFT settings. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting...
Main Authors: | , , , , , , , , |
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Format: | Dataset |
Language: | English |
Published: |
ColabFit
2023
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Subjects: | |
Online Access: | https://dx.doi.org/10.60732/1e359db4 https://materials.colabfit.org/id/DS_e22u3j5sbilx_0 |
Summary: | Energies of the isolated atoms evalauted at the reference DFT settings. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. ... |
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