Browsing by Title
Showing results 244160 to 244179 of 318554
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Jun-2023 | fosamine_CONF48_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.32894984; Eh | ||||
6-Jun-2023 | fosamine_CONF48_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35170534; Eh | ||||
6-Jun-2023 | fosamine_CONF48_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35224377; Eh | ||||
6-Jun-2023 | fosamine_CONF49_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.32636035; Eh | ||||
6-Jun-2023 | fosamine_CONF49_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35047857; Eh | ||||
6-Jun-2023 | fosamine_CONF49_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35124519; Eh | ||||
6-Jun-2023 | fosamine_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.32743354; Eh | ||||
6-Jun-2023 | fosamine_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35048566; Eh | ||||
6-Jun-2023 | fosamine_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35121949; Eh | ||||
6-Jun-2023 | fosamine_CONF50_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.32655405; Eh | ||||
6-Jun-2023 | fosamine_CONF50_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35008138; Eh | ||||
6-Jun-2023 | fosamine_CONF50_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35081512; Eh | ||||
6-Jun-2023 | fosamine_CONF51_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.32891000; Eh | ||||
6-Jun-2023 | fosamine_CONF51_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35094096; Eh | ||||
6-Jun-2023 | fosamine_CONF51_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35190709; Eh | ||||
6-Jun-2023 | fosamine_CONF52_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.32897907; Eh | ||||
6-Jun-2023 | fosamine_CONF52_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35091230; Eh | ||||
6-Jun-2023 | fosamine_CONF52_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35197895; Eh | ||||
6-Jun-2023 | fosamine_CONF53_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35029094; Eh | ||||
6-Jun-2023 | fosamine_CONF53_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35105472; Eh |