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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_CONF103_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) | -1513.8486354; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF53_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) | -1513.8271539; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF19_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.87153168; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF115_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49138953; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF145_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96791991; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF130_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96843292; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF173_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.65385533; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF310_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) | -1165.3424646; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF199_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97676952; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF2_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97604041; Eh |
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