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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Mar-2023 | thiazopyr_CONF15_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1777.52105977; Eh | |||
 | 6-Mar-2023 | thiazopyr_CONF13_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1777.52130366; Eh | |||
 | 6-Mar-2023 | thiazopyr_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1777.52212121; Eh | |||
 | 6-Mar-2023 | thiazopyr_CONF9_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1777.49929584; Eh | |||
 | 6-Mar-2023 | benefin_CONF183_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1269.65942428; Eh | |||
 | 6-Mar-2023 | benefin_CONF19_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1269.66059541; Eh | |||
 | 6-Mar-2023 | benefin_CONF18_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1269.66236169; Eh | |||
 | 6-Mar-2023 | benefin_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1269.67302563; Eh | |||
 | 6-Mar-2023 | benefin_CONF18_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1269.67539711; Eh | |||
 | 6-Mar-2023 | benefin_CONF20_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1269.67355526; Eh |
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