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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Jun-2017 | Pt211_2HCl3Ptsurf | Almora, Neyvis | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -124.30562090; eV | |||
 | 20-Sep-2022 | fluopyram_CONF101_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1860.57327542; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF1111_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51116966; Eh | |||
 | 20-Sep-2022 | fluopyram_CONF96_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1860.55178901; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.42772997; Eh | |||
 | 7-Oct-2022 | amisulbrom_CONF18_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4548.38003747; Eh | |||
 | 25-Apr-2023 | flumiclorac-pentyl_CONF340_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1805.21611399; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF182_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54686642; Eh | |||
 | 18-Jan-2023 | cafenstrole_CONF73_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1465.94286755; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF1082_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51095971; Eh |
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- 253 Lewis acids
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- 238 cannabinoid
- 238 THC
- 168 Silver
- 168 Tautomerism
- 161 Carbocations
- 126 Amides
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