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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_CONF92_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51221228; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF8_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.50950036; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF81_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.50905908; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF150_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) | -1580.2865091; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF101_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) | -1580.2894543; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF61_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51033316; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF85_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) | -1580.2969759; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF412_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51103126; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF42_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51002788; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF46_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.50932247; Eh |
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