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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_CONF216_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51136975; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF227_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.50902925; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF23_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.87160357; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF22_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.50937915; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF213_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) | -1580.2958493; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF205_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) | -1580.2950573; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF210_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) | -1580.2942092; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF196_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) | -1580.2964963; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF178_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51117139; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF177_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51116493; Eh |
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