BOTnet_ACAC_2022_test_300K_MD ...
Test set of decorrelated geometries sampled from 300 K xTB MD. 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 co...
Main Authors: | , , , , , , , , |
---|---|
Format: | Dataset |
Language: | English |
Published: |
ColabFit
2023
|
Subjects: | |
Online Access: | https://dx.doi.org/10.60732/9ed20baf https://materials.colabfit.org/id/DS_gt0oa9fngod7_0 |
Summary: | Test set of decorrelated geometries sampled from 300 K xTB MD. 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. ... |
---|