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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Feb-2022 | prothioconazole_CONF14_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2100.67857193; 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_CONF177_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96918913; 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 | pyrifenox_E_CONF66_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86337132; Eh | ||||
10-Feb-2022 | pyrisoxazole_RS_CONF27_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.87069804; Eh | ||||
10-Feb-2022 | triflumizole_E_CONF161_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96705863; Eh | ||||
10-Feb-2022 | triflumizole_E_CONF152_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96590625; 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_CONF144_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96588773; Eh |
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- 7855 Orca