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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_CONF256_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55288392; Eh | ||||
22-Sep-2023 | Phorate_CONF259_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54423450; Eh | ||||
22-Sep-2023 | Phorate_CONF259_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56107058; Eh | ||||
22-Sep-2023 | Phorate_CONF25_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54614110; Eh | ||||
22-Sep-2023 | Phorate_CONF25_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56353452; Eh | ||||
22-Sep-2023 | Phorate_CONF25_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55234265; Eh | ||||
22-Sep-2023 | Phorate_CONF260_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56159898; Eh | ||||
22-Sep-2023 | Phorate_CONF260_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55074617; Eh | ||||
22-Sep-2023 | Phorate_CONF261_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54381620; Eh | ||||
22-Sep-2023 | Phorate_CONF261_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54957810; Eh | ||||
22-Sep-2023 | Phorate_CONF267_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54373120; Eh | ||||
22-Sep-2023 | Phorate_CONF267_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56091739; Eh | ||||
22-Sep-2023 | Phorate_CONF267_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54971346; Eh | ||||
22-Sep-2023 | Phorate_CONF269_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54504175; Eh | ||||
22-Sep-2023 | Phorate_CONF269_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56270919; Eh | ||||
22-Sep-2023 | Phorate_CONF26_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54610791; Eh | ||||
22-Sep-2023 | Phorate_CONF26_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56357682; Eh | ||||
22-Sep-2023 | Phorate_CONF26_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55237645; Eh | ||||
22-Sep-2023 | Phorate_CONF270_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54501974; Eh | ||||
22-Sep-2023 | Phorate_CONF270_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56240965; Eh |