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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Sep-2022 | dimoxystrobin_CONF38_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1072.50539441; Eh | |||
 | 23-Dec-2022 | piperalin_CONF245_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.08621115; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF361_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.42412586; Eh | |||
 | 27-Sep-2022 | trifloxystrobin_CONF15_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1483.57791486; Eh | |||
 | 9-Sep-2022 | tolfenpyrad_CONF324_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1588.52261723; Eh | |||
 | 15-Dec-2022 | piperalin_CONF296_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.07811408; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF1642_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54299604; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF729_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53569285; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF1584_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54266839; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF847_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51167941; Eh |
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- 2158 Mass spectrometry
- 2113 Conformation analysis
- 2113 Peptides
- 473 cannabinoid
- 473 silver
- 473 THC
- 394 Lewis acids
- 309 collision cross section
- 309 high-field mobility
- 309 ion mobility
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