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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_CONF353_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51963844; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF36_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52029096; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF360_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52098644; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF205_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51998997; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF23_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) | -1265.1341103; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF371_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52122784; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF376_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52155402; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF378_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52126326; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF380_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52112138; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF384_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52117790; Eh |
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