Browsing by Title
Showing results 281314 to 281333 of 318057
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Sep-2023 | Phorate_CONF191_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54967008; Eh | ||||
22-Sep-2023 | Phorate_CONF192_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54312091; Eh | ||||
22-Sep-2023 | Phorate_CONF192_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56070421; Eh | ||||
22-Sep-2023 | Phorate_CONF192_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54970610; Eh | ||||
22-Sep-2023 | Phorate_CONF194_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54425528; Eh | ||||
22-Sep-2023 | Phorate_CONF194_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56226709; Eh | ||||
22-Sep-2023 | Phorate_CONF194_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55149796; Eh | ||||
22-Sep-2023 | Phorate_CONF195_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54502875; Eh | ||||
22-Sep-2023 | Phorate_CONF196_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54266626; Eh | ||||
22-Sep-2023 | Phorate_CONF196_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54880460; Eh | ||||
22-Sep-2023 | Phorate_CONF197_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54499508; Eh | ||||
22-Sep-2023 | Phorate_CONF197_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54947813; Eh | ||||
22-Sep-2023 | Phorate_CONF199_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54581649; Eh | ||||
22-Sep-2023 | Phorate_CONF199_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55955907; Eh | ||||
22-Sep-2023 | Phorate_CONF199_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54816718; Eh | ||||
22-Sep-2023 | Phorate_CONF19_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54531640; Eh | ||||
22-Sep-2023 | Phorate_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56312146; Eh | ||||
22-Sep-2023 | Phorate_CONF19_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55189842; Eh | ||||
22-Sep-2023 | Phorate_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54551311; Eh | ||||
22-Sep-2023 | Phorate_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56280073; Eh |