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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_CONF115_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51923568; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF103_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52319594; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF104_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52316996; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF21_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) | -1265.1341112; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF22_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) | -1265.1341104; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF14_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) | -1265.1348418; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF17_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) | -1265.1341106; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF59_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52065549; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF6_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51807991; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF60_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51890185; Eh |
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