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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Feb-2023 | ethaboxam_CONF157_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1633.84993420; Eh | ||||
9-Feb-2023 | ethaboxam_CONF151_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1633.85198327; Eh | ||||
9-Feb-2023 | ethaboxam_CONF159_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1633.85224477; Eh | ||||
9-Feb-2023 | ethaboxam_CONF162_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1633.85308802; Eh | ||||
9-Feb-2023 | ethaboxam_CONF15_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1633.85112682; Eh | ||||
9-Feb-2023 | ethaboxam_CONF16_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1633.85079576; Eh | ||||
9-Feb-2023 | ethaboxam_CONF169_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1633.84998724; Eh |
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