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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Sep-2023 | Phorate_CONF757_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56510180; Eh | ||||
22-Sep-2023 | Phorate_CONF757_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55412608; Eh | ||||
22-Sep-2023 | Phorate_CONF75_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54273375; Eh | ||||
22-Sep-2023 | Phorate_CONF75_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56105110; Eh | ||||
22-Sep-2023 | Phorate_CONF75_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55048394; Eh | ||||
22-Sep-2023 | Phorate_CONF767_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54437735; Eh | ||||
22-Sep-2023 | Phorate_CONF769_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54670571; Eh | ||||
22-Sep-2023 | Phorate_CONF769_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56284430; Eh | ||||
22-Sep-2023 | Phorate_CONF76_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54316750; Eh | ||||
22-Sep-2023 | Phorate_CONF76_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56124959; Eh | ||||
22-Sep-2023 | Phorate_CONF76_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55051914; Eh | ||||
22-Sep-2023 | Phorate_CONF772_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54296837; Eh | ||||
22-Sep-2023 | Phorate_CONF775_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56342765; Eh | ||||
22-Sep-2023 | Phorate_CONF777_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54501065; Eh | ||||
22-Sep-2023 | Phorate_CONF777_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56455726; Eh | ||||
22-Sep-2023 | Phorate_CONF777_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55409298; Eh | ||||
22-Sep-2023 | Phorate_CONF779_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54461062; Eh | ||||
22-Sep-2023 | Phorate_CONF779_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56271854; Eh | ||||
22-Sep-2023 | Phorate_CONF779_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55146311; Eh | ||||
22-Sep-2023 | Phorate_CONF77_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54595658; Eh |