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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jan-2023 | pretilachlor_CONF630_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97154662; Eh | |||
 | 9-Sep-2022 | thifensulfuron_CONF30_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1986.77588068; Eh | |||
 | 8-May-2023 | pyridate_CONF19_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32158756; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF621_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53650093; Eh | |||
 | 8-May-2023 | pyridate_CONF185_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32197323; Eh | |||
 | 27-Sep-2022 | fluoxastrobin_Z_CONF58_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1965.04568839; Eh | |||
 | 9-Sep-2022 | tolfenpyrad_CONF425_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1588.49775948; Eh | |||
 | 8-Oct-2022 | clomeprop_CONF34_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1744.44184328; Eh | |||
 | 9-Sep-2022 | thifensulfuron_CONF26_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1986.77579635; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF1467_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54291426; Eh |
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- 2158 Mass spectrometry
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- 2113 Peptides
- 473 cannabinoid
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