Configuration Set
B3LYP_daTZ__CS_gd7rd7n3aqyj_0
| Name | B3LYP_daTZ |
|---|---|
| Extended ID | B3LYP_daTZ__CS_gd7rd7n3aqyj_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 |
| Configurations | |
| Datasets |
DS_t4fu56ekhrcu_0 |
| ColabFit ID | CS_gd7rd7n3aqyj_0 |
| Files | colabfitspec.json |
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