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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_CONF194_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49295004; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF206_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49086377; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF24_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49218789; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF23_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49206290; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF19_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) | -1265.1534628; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF2_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_CONF256_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49334093; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF268_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49107999; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF264_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49205331; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF274_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49249335; Eh |
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