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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | oxpoconazole_CONF143_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52342167; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF23_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89091500; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF28_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89079227; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF3_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88924286; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF150_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52356591; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF14_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88583339; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF15_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51856408; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF147_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) | -1580.2955239; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF82_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51875168; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF85_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1580.2892724; Eh |
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