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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | pyrisoxazole_RS_CONF10_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1265.150142; Eh | |||
 | 10-Feb-2022 | prothioconazole_CONF4_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2100.67059021; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF103_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49419404; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF12_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49016056; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF135_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49409906; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF153_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49172458; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF151_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49207123; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF152_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49190989; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF162_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49115079; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF163_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49115931; Eh |
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