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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_CONF295_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54601071; Eh | ||||
22-Sep-2023 | Phorate_CONF295_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56232362; Eh | ||||
22-Sep-2023 | Phorate_CONF295_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55130768; Eh | ||||
22-Sep-2023 | Phorate_CONF296_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54399107; Eh | ||||
22-Sep-2023 | Phorate_CONF296_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56175317; Eh | ||||
22-Sep-2023 | Phorate_CONF296_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55070843; Eh | ||||
22-Sep-2023 | Phorate_CONF297_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54393416; Eh | ||||
22-Sep-2023 | Phorate_CONF297_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56143585; Eh | ||||
22-Sep-2023 | Phorate_CONF297_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55065858; Eh | ||||
22-Sep-2023 | Phorate_CONF299_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54386222; Eh | ||||
22-Sep-2023 | Phorate_CONF299_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56181380; Eh | ||||
22-Sep-2023 | Phorate_CONF299_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55049388; Eh | ||||
22-Sep-2023 | Phorate_CONF29_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54523917; Eh | ||||
22-Sep-2023 | Phorate_CONF29_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56247480; Eh | ||||
22-Sep-2023 | Phorate_CONF29_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55113500; Eh | ||||
22-Sep-2023 | Phorate_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54583457; Eh | ||||
22-Sep-2023 | Phorate_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56329878; Eh | ||||
22-Sep-2023 | Phorate_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55225971; Eh | ||||
22-Sep-2023 | Phorate_CONF300_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54547842; Eh | ||||
22-Sep-2023 | Phorate_CONF300_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56361001; Eh |