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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_CONF151_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) | -1513.846499; Eh | |||
 | 10-Feb-2022 | prothioconazole_CONF14_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2100.67857193; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF846_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1165.3413646; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF144_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96588773; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF319_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97948424; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF339_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97664515; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF322_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97943981; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF380_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49240494; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF25_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49176279; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF156_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1513.8259838; Eh |
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