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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | triflumizole_E_CONF70_octanol | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1580.2967745; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF383_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51111916; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF364_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51060553; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF3_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51206206; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF314_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51171709; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF278_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51251620; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF327_octanol | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1580.2934717; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF264_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51174279; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF272_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51205386; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF274_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51200883; Eh |
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