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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
25-May-2023 | triaziflam_CONF85_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1111.28280133; Eh | ||||
25-May-2023 | triaziflam_CONF77_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1111.28360165; Eh | ||||
25-May-2023 | triaziflam_CONF73_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1111.28380528; Eh | ||||
25-May-2023 | triaziflam_CONF66_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1111.28313665; Eh | ||||
25-May-2023 | triaziflam_CONF6_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1111.28090937; Eh | ||||
25-May-2023 | triaziflam_CONF319_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1111.28337728; Eh | ||||
25-May-2023 | triaziflam_CONF313_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1111.28628526; Eh | ||||
25-May-2023 | triaziflam_CONF271_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1111.28460348; Eh | ||||
25-May-2023 | triaziflam_CONF260_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1111.28526227; Eh | ||||
25-May-2023 | triaziflam_CONF258_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1111.28508086; Eh |
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