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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Mar-2023 | methasulfocarb_CONF37_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1501.9725588; Eh | |||
 | 6-Mar-2023 | dithianon_CONF1_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1592.5216753; Eh | |||
 | 6-Mar-2023 | dithianon_CONF1_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1592.5179759; Eh | |||
 | 6-Mar-2023 | tolylfluanid_CONF24_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2465.56900383; Eh | |||
 | 6-Mar-2023 | tolylfluanid_CONF25_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2465.56878804; Eh | |||
 | 6-Mar-2023 | methasulfocarb_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1501.73892202; Eh | |||
 | 6-Mar-2023 | methasulfocarb_CONF25_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1501.73872240; Eh | |||
 | 6-Mar-2023 | methasulfocarb_CONF11_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1501.73935705; Eh | |||
 | 6-Mar-2023 | methasulfocarb_CONF32_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1501.73856887; Eh | |||
 | 6-Mar-2023 | dichlofluanid_CONF23_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2426.24589652; Eh |
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