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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Jan-2023 | ethofumesate_CONF57_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1280.62934841; Eh | ||||
17-Jan-2023 | ethofumesate_CONF57_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1280.64897734; Eh | ||||
17-Jan-2023 | ethofumesate_CONF58_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1280.62985957; Eh | ||||
17-Jan-2023 | ethofumesate_CONF59_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1280.63118032; Eh | ||||
17-Jan-2023 | ethofumesate_CONF59_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1280.65153020; Eh | ||||
17-Jan-2023 | ethofumesate_CONF59_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1280.64869411; Eh | ||||
17-Jan-2023 | ethofumesate_CONF60_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1280.63117275; Eh | ||||
17-Jan-2023 | ethofumesate_CONF60_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1280.65153142; Eh | ||||
17-Jan-2023 | ethofumesate_CONF60_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1280.64872898; Eh | ||||
17-Jan-2023 | ethofumesate_CONF61_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1280.63030732; Eh | ||||
17-Jan-2023 | ethofumesate_CONF61_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1280.65137362; Eh | ||||
17-Jan-2023 | ethofumesate_CONF63_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1280.63037659; Eh | ||||
17-Jan-2023 | ethofumesate_CONF63_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1280.65122849; Eh | ||||
17-Jan-2023 | ethofumesate_CONF64_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1280.63032691; Eh | ||||
17-Jan-2023 | ethofumesate_CONF65_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1280.63116589; Eh | ||||
17-Jan-2023 | ethofumesate_CONF65_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1280.65146946; Eh | ||||
17-Jan-2023 | ethofumesate_CONF65_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1280.64867905; Eh | ||||
17-Jan-2023 | ethofumesate_CONF66_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1280.63172287; Eh | ||||
17-Jan-2023 | ethofumesate_CONF66_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1280.65154265; Eh | ||||
17-Jan-2023 | ethofumesate_CONF66_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1280.64859368; Eh |