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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_CONF393_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54245273; Eh | ||||
22-Sep-2023 | Phorate_CONF393_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55934132; Eh | ||||
22-Sep-2023 | Phorate_CONF398_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54630320; Eh | ||||
22-Sep-2023 | Phorate_CONF398_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56260832; Eh | ||||
22-Sep-2023 | Phorate_CONF398_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55164146; Eh | ||||
22-Sep-2023 | Phorate_CONF39_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54357648; Eh | ||||
22-Sep-2023 | Phorate_CONF39_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56132780; Eh | ||||
22-Sep-2023 | Phorate_CONF39_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55040751; Eh | ||||
22-Sep-2023 | Phorate_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54582488; Eh | ||||
22-Sep-2023 | Phorate_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56328543; Eh | ||||
22-Sep-2023 | Phorate_CONF3_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55221364; Eh | ||||
22-Sep-2023 | Phorate_CONF400_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54530245; Eh | ||||
22-Sep-2023 | Phorate_CONF400_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56390773; Eh | ||||
22-Sep-2023 | Phorate_CONF400_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55309134; Eh | ||||
22-Sep-2023 | Phorate_CONF401_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54529145; Eh | ||||
22-Sep-2023 | Phorate_CONF401_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56381018; Eh | ||||
22-Sep-2023 | Phorate_CONF401_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55308821; Eh | ||||
22-Sep-2023 | Phorate_CONF402_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54408638; Eh | ||||
22-Sep-2023 | Phorate_CONF403_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54609802; Eh | ||||
22-Sep-2023 | Phorate_CONF403_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55187658; Eh |