Configuration Set


Name B3LYP_daTZ
Extended ID B3LYP_daTZ__CS_72x5s93i6fb2_0
Description Configurations gathered using DFT B3LYP methods and the d-aug-cc-pVTZ basis set
Elements C (32.33%)
H (55.95%)
N (6.01%)
O (5.41%)
S (0.27%)
Cl (0.03%)
Number of Configurations 7,255
Number of Atoms 112,218
Datasets DS_3a5xucj4yqa8_0
ColabFit ID CS_72x5s93i6fb2_0
Files colabfitspec.json

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