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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2023 | acibenzolarS-methyl_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1289.62308008; Eh | |||
 | 26-Jan-2023 | acibenzolarS-methyl_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1289.61212736; Eh | |||
 | 26-Jan-2023 | acibenzolarS-methyl_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1289.62184278; Eh | |||
 | 26-Jan-2023 | probenazole_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1065.11851941; Eh | |||
 | 26-Jan-2023 | probenazole_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1065.11715108; Eh | |||
 | 26-Jan-2023 | probenazole_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1065.11778529; Eh | |||
 | 26-Jan-2023 | probenazole_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1065.11844266; Eh | |||
 | 26-Jan-2023 | probenazole_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1065.11883884; Eh | |||
 | 26-Jan-2023 | probenazole_CONF7_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1065.11844494; Eh | |||
 | 26-Jan-2023 | probenazole_CONF6_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1065.11876804; Eh |
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