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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | imazalil_CONF52_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.09462152; Eh | |||
 | 10-Feb-2022 | imazalil_CONF56_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.09354647; Eh | |||
 | 10-Feb-2022 | imazalil_CONF68_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.09789636; Eh | |||
 | 10-Feb-2022 | imazalil_CONF7_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.09826288; Eh | |||
 | 10-Feb-2022 | imazalil_CONF8_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.09661933; Eh | |||
 | 10-Feb-2022 | imazalil_CONF89_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.09831553; Eh | |||
 | 10-Feb-2022 | imazalil_CONF92_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.09408072; Eh | |||
 | 10-Feb-2022 | prothioconazole_CONF1_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2100.68095571; Eh | |||
 | 10-Feb-2022 | prothioconazole_CONF14_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2100.67078849; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF14_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) | -1265.1506935; Eh |
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