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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Mar-2023 | butralin_CONF18_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.22526099; Eh | |||
 | 6-Mar-2023 | butralin_CONF18_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.21642175; Eh | |||
 | 6-Mar-2023 | butralin_CONF19_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.21244286; Eh | |||
 | 6-Mar-2023 | butralin_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.22607566; Eh | |||
 | 6-Mar-2023 | butralin_CONF19_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.21721797; Eh | |||
 | 6-Mar-2023 | butralin_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.21340483; Eh | |||
 | 6-Mar-2023 | butralin_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.22637388; Eh | |||
 | 6-Mar-2023 | butralin_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.21757111; Eh | |||
 | 6-Mar-2023 | butralin_CONF20_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.21232671; Eh | |||
 | 6-Mar-2023 | butralin_CONF20_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.22566078; Eh | |||
 | 6-Mar-2023 | butralin_CONF20_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.21680525; Eh | |||
 | 6-Mar-2023 | butralin_CONF21_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.21174087; Eh | |||
 | 6-Mar-2023 | butralin_CONF21_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.22534809; Eh | |||
 | 6-Mar-2023 | butralin_CONF21_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.21639077; Eh | |||
 | 6-Mar-2023 | butralin_CONF22_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.21261673; Eh | |||
 | 6-Mar-2023 | butralin_CONF22_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.22628590; Eh | |||
 | 6-Mar-2023 | butralin_CONF22_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.21733873; Eh | |||
 | 6-Mar-2023 | butralin_CONF23_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.22491874; Eh | |||
 | 6-Mar-2023 | butralin_CONF23_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.21600725; Eh | |||
 | 6-Mar-2023 | butralin_CONF24_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1011.21238210; Eh |