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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_CONF205_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49093319; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF213_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49274116; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF216_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49290359; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF22_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49220248; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF14_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) | -1265.1555179; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF252_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49323429; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF271_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49112994; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF273_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49230426; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF272_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49245064; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF279_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49305737; Eh |
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