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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jan-2023 | eptc_CONF51_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -882.67414203; Eh | |||
 | 27-Sep-2022 | trifloxystrobin_CONF27_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1483.57608973; Eh | |||
 | 18-Jan-2023 | cafenstrole_CONF76_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1465.94238507; Eh | |||
 | 7-Oct-2022 | amisulbrom_CONF12_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4548.37987514; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF1017_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51092237; Eh | |||
 | 25-Apr-2023 | flumiclorac-pentyl_CONF343_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1805.21530351; Eh | |||
 | 15-Dec-2022 | piperalin_CONF35_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.07618392; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF947_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53516323; Eh | |||
 | 20-Sep-2022 | fluopyram_CONF91_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1860.55171933; Eh | |||
 | 15-Dec-2022 | piperalin_CONF3_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.07332520; Eh |
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- 253 Lewis acids
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- 168 Tautomerism
- 161 Carbocations
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