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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jan-2023 | pethoxamid_CONF405_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.42372085; Eh | |||
 | 15-Dec-2022 | piperalin_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.07336737; Eh | |||
 | 17-Jan-2023 | eptc_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -882.67472575; Eh | |||
 | 25-Apr-2023 | flumiclorac-pentyl_CONF347_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1805.21625604; Eh | |||
 | 15-Dec-2022 | piperalin_CONF36_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.07458034; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF2058_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54224685; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF1014_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51163474; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF39_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.42405445; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_238_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.22899410; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF883_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53541151; Eh |
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- 2158 Mass spectrometry
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