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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_CONF366_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52108661; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF683_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) | -2276.9610354; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF368_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52123826; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF37_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52096996; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF24_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) | -1265.1341094; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF27_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) | -1265.133363; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF38_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52045175; Eh | |||
 | 10-Feb-2022 | imazalil_CONF41_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.09447595; Eh | |||
 | 10-Feb-2022 | imazalil_CONF46_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.09416894; Eh | |||
 | 10-Feb-2022 | imazalil_CONF49_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.09426433; Eh |
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