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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_CONF661_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54676916; Eh | ||||
22-Sep-2023 | Phorate_CONF661_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56355350; Eh | ||||
22-Sep-2023 | Phorate_CONF661_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55221680; Eh | ||||
22-Sep-2023 | Phorate_CONF662_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54652886; Eh | ||||
22-Sep-2023 | Phorate_CONF662_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56309371; Eh | ||||
22-Sep-2023 | Phorate_CONF662_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55172642; Eh | ||||
22-Sep-2023 | Phorate_CONF664_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54672743; Eh | ||||
22-Sep-2023 | Phorate_CONF664_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56263274; Eh | ||||
22-Sep-2023 | Phorate_CONF664_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55158958; Eh | ||||
22-Sep-2023 | Phorate_CONF665_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54541883; Eh | ||||
22-Sep-2023 | Phorate_CONF665_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56210736; Eh | ||||
22-Sep-2023 | Phorate_CONF667_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54430115; Eh | ||||
22-Sep-2023 | Phorate_CONF667_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56271425; Eh | ||||
22-Sep-2023 | Phorate_CONF667_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55245713; Eh | ||||
22-Sep-2023 | Phorate_CONF679_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54506922; Eh | ||||
22-Sep-2023 | Phorate_CONF67_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54834706; Eh | ||||
22-Sep-2023 | Phorate_CONF684_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54517348; Eh | ||||
22-Sep-2023 | Phorate_CONF684_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56393618; Eh | ||||
22-Sep-2023 | Phorate_CONF684_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55359787; Eh | ||||
22-Sep-2023 | Phorate_CONF686_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54498194; Eh |