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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Oct-2022 | meptyldinocap_CONF421_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1261.16289535; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF677_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54527989; Eh | |||
 | 18-Jan-2023 | piperophos_CONF1575_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1968.77414881; Eh | |||
 | 9-Sep-2022 | sulfosulfuron_CONF256_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2272.21817247; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF670_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54472564; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF585_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97126271; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF661_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54575041; Eh | |||
 | 7-Oct-2022 | meptyldinocap_CONF402_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1261.16159127; Eh | |||
 | 8-May-2023 | pyridate_CONF97_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33367253; Eh | |||
 | 25-Apr-2023 | flumiclorac-pentyl_CONF305_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1805.18339681; Eh |
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- 253 Lewis acids
- 242 silver
- 238 cannabinoid
- 238 THC
- 168 Silver
- 168 Tautomerism
- 161 Carbocations
- 126 Amides
- 126 density functional theory
- 126 Dications
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